1-Phenyl-2-propyn-1-one (Benzoylacetylene) by Asch

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11 substances in Reaxys

2017-08-01 05h:05m:37s (EST)

7 substances in Reaxys

2017-08-01 05h:09m:51s (EST)

1. Query

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(1. Query) AND NOT itemno in (7,8,9,10)

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Reaxys ID 606216 View in Reaxys

1/7 CAS Registry Number: 3623-15-2 Chemical Name: phenyl propargyl ketone; benzoylacetylene; Benzoylacetylen Linear Structure Formula: HCCCOC6H5 Molecular Formula: C9H6O Molecular Weight: 130.146 Type of Substance: isocyclic InChI Key: JITPLZPWKYUTDM-UHFFFAOYSA-N Note:

Substance Label (68) Label References 7

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Rahaman, Hasimur; Laha, Radha M.; Maiti, Dilip K.; Ghosh, Sujit Kumar; RSC Advances; vol. 5; nb. 43; (2015); p. 33923 - 33929, View in Reaxys; Mirnik, Jona; Pušavec Kirar, Eva; Ričko, Sebastijan; Grošelj, Uroš; Golobič, Amalija; Požgan, Franc; Štefane, Bogdan; Svete, Jurij; Tetrahedron; vol. 73; nb. 24; (2017); p. 3329 - 3337, View in Reaxys

Wang, Xiaobei; Xia, Dongliang; Qin, Wenfang; Zhou, Ruijie; Zhou, Xiaohan; Zhou, Qilong; Liu, Wentao; Dai, Xiang; Wang, Huijing; Wang, Shuqing; Tan, Ling; Zhang, Dan; Song, Hao; Liu, Xiao-Yu; Qin, Yong; Chem; vol. 2; nb. 6; (2017); p. 803 - 816, View in Reaxys

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Komarova; Nakhmanovich; Glotova; Lopyrev; Russian Chemical Bulletin; vol. 47; nb. 10; (1998); p. 2027 - 2029, View in Reaxys; Bagley, Mark C.; Hughes, David D.; Taylor, Paul H.; Synlett; nb. 2; (2003); p. 259 261, View in Reaxys; Wang, Zheng; Shi, Ying; Luo, Xiaoyan; Han, De-Man; Deng, Wei-Ping; New Journal of Chemistry; vol. 37; nb. 6; (2013); p. 1742 - 1745, View in Reaxys; Feng, Xiaoming; Kang, Tengfei; Wang, Zhen; Lin, Lili; Liao, Yuting; Zhou, Yuhang; Liu, Xiaohua; Advanced Synthesis and Catalysis; vol. 357; nb. 9; (2015); p. 2045 - 2049, View in Reaxys; Tang, Fei-Fei; Yang, Wu-Lin; Yu, Xingxin; Deng, WeiPing; Catalysis Science and Technology; vol. 5; nb. 7; (2015); p. 3568 - 3575, View in Reaxys; Chen, Qingqing; Li, Kaixuan; Lu, Tao; Zhou, Qingfa; RSC Advances; vol. 6; nb. 29; (2016); p. 24792 - 24796, View in Reaxys; He, Yan; Xie, Yu-Yang; Wang, Ying-Chun; Bin, Xiao-Min; Hu, Da-Chao; Wang, HengShan; Pan, Ying-Ming; RSC Advances; vol. 6; nb. 64; (2016); p. 58988 - 58993, View in Reaxys

Bagley, Mark C.; Brace, Christian; Dale, James W.; Ohnesorge, Maren; Phillips, Nathan G.; Xiong, Xin; Bower, Justin; Journal of the Chemical Society. Perkin Transactions 1; nb. 14; (2002); p. 1663 - 1671, View in Reaxys; Reddy, Sabbasani Rajasekhara; Chadha, Anju; RSC Advances; vol. 3; nb. 35; (2013); p. 14929 - 14933, View in Reaxys; Bagley, Mark C.; Alnomsy, Ayed; Temple, Scott J.; Synlett; vol. 27; nb. 11; (2016); p. 1728 - 1732; Art.No: ST-2016-D0098-L, View in Reaxys; Chisholm, David R.; Valentine, Roy; Pohl, Ehmke; Whiting, Andrew; Journal of Organic Chemistry; vol. 81; nb. 17; (2016); p. 7557 - 7565, View in Reaxys; Kamiyama, Takuya; Sigrist, Lukas; Cvengroš, Ján; Synthesis (Germany); vol. 48; nb. 22; (2016); p. 3957 - 3964; Art.No: SS-2016-T0263-OP, View in Reaxys

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Crisp, Geoffrey T.; Millan, Michael J.; Tetrahedron; vol. 54; nb. 3-4; (1998); p. 637 - 648, View in Reaxys; Glotova; Nakhmanovich; Albanov; Protsuk; Nizovtseva; Lopyrev; Chemistry of Heterocyclic Compounds; vol. 38; nb. 1; (2002); p. 74 - 78, View in Reaxys; Xue, Song; Zhou, Qing-Fa; Zheng, Xiao-Qi; Synthetic Communications; vol. 35; nb. 23; (2005); p. 3027 - 3035, View in Reaxys; Glotova; Protsuk; Kanitskaya; Dolgushin; Lopyrev; Chemistry of Heterocyclic Compounds; vol. 40; nb. 12; (2004); p. 1595 - 1599, View in Reaxys; Bagley, Mark C.; Lubinu, M. Caterina; Mason, Christopher; Synlett; nb. 5; (2007); p. 704 708, View in Reaxys; Iwado, Tatsuya; Hasegawa, Keiya; Sato, Toshiyuki; Okada, Masaki; Sue, Kiwamu; Iwamura, Hiizu; Hiaki, Toshihiko; Journal of Organic Chemistry; vol. 78; nb. 5; (2013); p. 1949 - 1954, View in Reaxys; Jeyaveeran; Praveen, Chandrasekar; Arun; M Prince; Perumal; Journal of Chemical Sciences; vol. 128; nb. 1; (2016); p. 73 - 83, View in Reaxys

Zhou, Qing-Fa; Ge, Fei-Fei; Chen, Qing-Qing; Lu, Tao; RSC Advances; vol. 6; nb. 2; (2016); p. 1395 1402, View in Reaxys

Wang, Lianyue; Shang, SenSen; Li, Guosong; Ren, Lanhui; Lv, Ying; Gao, Shuang; Journal of Organic Chemistry; vol. 81; nb. 5; (2016); p. 2189 - 2193, View in Reaxys

2{4}

Pušavec Kirar, Eva; Grošelj, Uroš; Mirri, Giorgio; Požgan, Franc; Strle, Gregor; Štefane, Bogdan; Jovanovski, Vasko; Svete, Jurij; Journal of Organic Chemistry; vol. 81; nb. 14; (2016); p. 5988 - 5997, View in Reaxys

Fujiya, Akitoshi; Tanaka, Masanori; Yamaguchi, Eiji; Tada, Norihiro; Itoh, Akichika; Journal of Organic Chemistry; vol. 81; nb. 16; (2016); p. 7262 - 7270, View in Reaxys

Potapov, Vladimir A.; Musalova, Maria V.; Ishigeev, Roman S.; Musalov, Maxim V.; Panov, Vladimir A.; Khabibulina, Alfiya G.; Amosova, Svetlana V.; Bhasin, Kuldip K.; Tetrahedron Letters; vol. 57; nb. 48; (2016); p. 5341 - 5343, View in Reaxys

100a

Patent; BOARD OF REGENTS OF THE NEVADA SYSTEM OF HIGHER EDUCATION, ON BEHALF OF THE UNIVERSITY OF NEVADA, RENO; CHALIFOUX, Wesley, A.; CARMICHAEL, Rachael, A.; (67 pag.); WO2016/153906; (2016); (A1) English, View in Reaxys

21c

Pušavec Kirar, Eva; Drev, Miha; Mirnik, Jona; Grošelj, Uroš; Golobič, Amalija; Dahmann, Georg; Požgan, Franc; Štefane, Bogdan; Svete, Jurij; Journal of Organic Chemistry; vol. 81; nb. 19; (2016); p. 8920 8933, View in Reaxys

Jie, Haohua; Li, Jian; Li, Chunju; Jia, Xueshun; Synlett; vol. 23; nb. 15; (2012); p. 2274 - 2278, View in Reaxys; Alam, Rauful; Raducan, Mihai; Eriksson, Lars; Szabo, Kalman J.; Organic Letters; vol. 15; nb. 10; (2013); p. 2546 - 2549, View in Reaxys; Fan, Yi Chiao; Kwon, Ohyun; Organic Letters; vol. 17; nb. 9; (2015); p. 2058 - 2061, View in Reaxys

Patent; TUFTS UNIVERSITY; COUNCIL OF SCIENTIFIC AND INDUSTRIAL RESEARCH; DEGTEREV, Alexei; RAMANA, Chepuri, Venkata; LEE, Jinbo; KOMMAGALLA, Yadagiri; WO2014/153337; (2014); (A2) English, View in Reaxys; Amosova, Svetlana V.; Yaroshenko, Tatyana I.; Larina, Lyudmila I.; Timokhina, Lyudmila V.; Potapov, Vladimir A.; Heteroatom Chemistry; vol. 26; nb. 3; (2015); p. 187 - 193, View in Reaxys

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Karad, Somnath Narayan; Chung, Wei-Kang; Liu, Rai-Shung; Chemical Science; vol. 6; nb. 10; (2015); p. 5964 - 5968, View in Reaxys

2o; F

Zhao, Yulei; Zhang, Fangfang; Yao, Wenjun; Wang, Chengyu; Liu, Yuanyuan; Li, Yanzhong; European Journal of Organic Chemistry; vol. 2015; nb. 36; (2015); p. 7984 - 7991, View in Reaxys

22'

Ogiwara, Yohei; Kubota, Masahito; Kurogi, Kotaro; Konakahara, Takeo; Sakai, Norio; Chemistry - A European Journal; vol. 21; nb. 51; (2015); p. 18598 - 18600, View in Reaxys

Shimada, Kazuaki; Moro-oka, Akiko; Maruyama, Akiko; Fujisawa, Hiroyuki; Saito, Toshio; Kawamura, Ryo; Kogawa, Hisashi; Sakuraba, Maiko; Takata, Yukichi; Aoyagi, Shigenobu; Takikawa, Yuji; Kabuto, Chizuko; Bulletin of the Chemical Society of Japan; vol. 80; nb. 3; (2007); p. 567 - 577, View in Reaxys; Misaki, Tomonori; Jin, Nari; Kawano, Kei; Sugimura, Takashi; Chemistry Letters; vol. 41; nb. 12; (2012); p. 1675 - 1677, View in Reaxys; Georgescu, Emilian; Nicolescu, Alina; Georgescu, Florentina; Teodorescu, Florina; Marinescu, Daniela; Macsim, Ana-Maria; Deleanu, Calin; Beilstein Journal of Organic Chemistry; vol. 10; (2014); p. 2377 - 2387, View in Reaxys

Zhang, Zuliang; Liu, Xiaohua; Wang, Zhen; Zhao, Xiaohu; Lin, Lili; Feng, Xiaoming; Tetrahedron Letters; vol. 55; nb. 28; (2014); p. 3797 - 3801, View in Reaxys

Sobenina; Demenev; Mikhaleva; Elokhina; Mal'kina; Tarasova; Ushakov; Trofimov, Boris A.; Synthesis; nb. 2; (2001); p. 293 - 299, View in Reaxys; Zhou, Qing-Fa; Chu, Xue-Ping; Ge, Fei-Fei; Wang, Yue; Lu, Tao; Advanced Synthesis and Catalysis; vol. 355; nb. 14-15; (2013); p. 2787 - 2792, View in Reaxys

Stefan, Eric; Nalin, Ansel P.; Taylor, Richard E.; Tetrahedron; vol. 69; nb. 36; (2013); p. 7706 - 7712, View in Reaxys

12b

Bagley, Mark C.; Fusillo, Vincenzo; Jenkins, Robert L.; Lubinu, M. Caterina; Mason, Christopher; Beilstein Journal of Organic Chemistry; vol. 9; (2013); p. 1957 - 1968, View in Reaxys

Ph−(CO)−C≡CH

Tang, Xiao; Wang, Zhaojin; Li, Yizhi; Yan, Hong; Journal of Organometallic Chemistry; vol. 747; (2013); p. 90 - 97, View in Reaxys

2h, 2b

Khong, San; Kwon, Ohyun; Journal of Organic Chemistry; vol. 77; nb. 18; (2012); p. 8257 - 8267,11, View in Reaxys

Cui, Xin; Xu, Xue; Wojtas, Lukasz; Kim, Martin M.; Zhang, X. Peter; Journal of the American Chemical Society; vol. 134; nb. 49; (2012); p. 19981 - 19984, View in Reaxys

Komarova; Nizovtseva; Nakhmanovich; Larina; Lopyrev; Russian Journal of Organic Chemistry; vol. 39; nb. 10; (2003); p. 1535 - 1536, View in Reaxys; Nizovtseva; Komarova; Nakhmanovich; Elokhina; Russian Journal of General Chemistry; vol. 78; nb. 2; (2008); p. 327 - 328, View in Reaxys

ed. to 6-9, R=Phe Yadav; Reddy, B.V. Subba; Yadav, Nagendra Nath; Gupta, Manoj K.; Tetrahedron Letters; vol. 49; nb. 17; (2008); p. 2815 - 2819, View in Reaxys 1c

Yavari, Issa; Anary-Abbasinejad, Mohammad; Alizadeh, Abdolali; Habibi, Azizollah; Phosphorus, Sulfur and Silicon and the Related Elements; vol. 177; nb. 11; (2002); p. 2523 - 2527, View in Reaxys; Zhou, QingFa; Yang, Fei; Guo, Qing-Xiang; Xue, Song; Synlett; nb. 2; (2007); p. 215 - 218, View in Reaxys

Chassaing, Stefan; Kumarraja, Mayilvasagam; Sido, Abdelkarim Sani Souna; Pale, Patrick; Sommer, Jean; Organic Letters; vol. 9; nb. 5; (2007); p. 883 - 886, View in Reaxys

Lu, Jin-Yong; Arndt, Hans-Dieter; Journal of Organic Chemistry; vol. 72; nb. 11; (2007); p. 4205 - 4212, View in Reaxys

HCCCOPh

Liu, Junhui; Sun, Xiaohua; Miyazaki, Mikihiro; Liu, Lantao; Wang, Congyang; Xi, Zhenfeng; Journal of Organic Chemistry; vol. 72; nb. 8; (2007); p. 3137 - 3140, View in Reaxys

Kueny-Stotz, Marie; Isorez, Geraldine; Chassaing, Stefan; Brouillard, Raymond; Synlett; nb. 8; (2007); p. 1223 - 1226, View in Reaxys; Kueny-Stotz, Marie; Isorez, Geraldine; Chassaing, Stefan; Brouillard, Raymond; Synlett; nb. 7; (2007); p. 1067 - 1070, View in Reaxys

MBA

Yadav, Somnath; Banerjee, Srirupa; Maji, Dwijendralal; Lahiri, Saswati; Tetrahedron; vol. 63; nb. 45; (2007); p. 10979 - 10990, View in Reaxys

Educt 6, T2/Entry 2

Lan, Quan; Wang, Xisheng; Maruoka, Keiji; Tetrahedron Letters; vol. 48; nb. 27; (2007); p. 4675 - 4678, View in Reaxys

12a

Chassaing, Stefan; Kueny-Stotz, Marie; Isorez, Geraldine; Brouillard, Raymond; European Journal of Organic Chemistry; nb. 15; (2007); p. 2438 - 2448, View in Reaxys

1, R1=Ph

Xue, Song; He, Lin; Liu, Yong-Kang; Han, Kai-Zhen; Guo, Qing-Xiang; Synthesis; nb. 4; (2006); p. 666 674, View in Reaxys

tab1, col2, entry5

Hunsen, Mo; Tetrahedron Letters; vol. 46; nb. 10; (2005); p. 1651 - 1653, View in Reaxys

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14d

Bagley, Mark C.; Chapaneri, Krishna; Dale, James W.; Xiong, Xin; Bower, Justin; Journal of Organic Chemistry; vol. 70; nb. 4; (2005); p. 1389 - 1399, View in Reaxys

C6H5-CO-CC-H

Xue, Song; He, Lin; Han, Kai-Zhen; Liu, Yong-Kang; Guo, Qing-Xiang; Synlett; nb. 8; (2005); p. 1247 1250; Art.No: U07405ST, View in Reaxys

1, R2=C6H5

Xue, Song; Zhou, Qing-Fa; Li, Le-Zheng; Guo, Qing-Xiang; Synlett; nb. 19; (2005); p. 2990 - 2992; Art.No: W01305ST, View in Reaxys

Radhakrishnan, Ukkiramapandian; Stang, Peter J.; Organic Letters; vol. 3; nb. 6; (2001); p. 859 - 860, View in Reaxys; Denmark, Scott E.; Fan, Yu; Journal of the American Chemical Society; vol. 124; nb. 16; (2002); p. 4233 - 4235, View in Reaxys; Um, Ik-Hwan; Lee, Eun-Ju; Seok, Jin-Ah; Kim, Kyung-Hee; Journal of Organic Chemistry; vol. 70; nb. 19; (2005); p. 7530 - 7536, View in Reaxys; Lahiri, Saswati; Yadav, Somnath; Chanda, Mithu; Chakraborty, Indrajit; Chowdhury, Krishna; Mukherjee, Monika; Choudhury, Angshuman Roy; Row, Tayur N. Guru; Tetrahedron Letters; vol. 46; nb. 47; (2005); p. 8133 - 8136, View in Reaxys; Denmark, Scott E.; Fan, Yu; Eastgate, Martin D.; Journal of Organic Chemistry; vol. 70; nb. 13; (2005); p. 5235 - 5248, View in Reaxys

Patent; BRISTOL-MYERS SQUIBB COMPANY; WO2005/123680; (2005); (A1) English, View in Reaxys

Murai, Toshiaki; Kondo, Taichi; Kato, Shinzi; Heteroatom Chemistry; vol. 15; nb. 2; (2004); p. 187 - 192, View in Reaxys

1b, R=C6H5

Yavari, Issa; Alizadeh, Abdolali; Anary-Abbasinejad, Mohammad; Indian Journal of Chemistry - Section B Organic and Medicinal Chemistry; vol. 43; nb. 5; (2004); p. 996 - 999, View in Reaxys

De Armas, Pedro; Garcia-Tellado, Fernando; Marrero-Tellado, Jose J.; Tejedor, David; Maestro, Miguel A.; Gonzalez-Platas, Javier; Organic Letters; vol. 3; nb. 12; (2001); p. 1905 - 1907, View in Reaxys; Bella, Marco; Jorgensen, Karl Anker; Journal of the American Chemical Society; vol. 126; nb. 18; (2004); p. 5672 - 5673, View in Reaxys

Xiong, Xin; Bagley, Mark C.; Chapaneri, Krishna; Tetrahedron Letters; vol. 45; nb. 32; (2004); p. 6121 6124, View in Reaxys

educt to 9,10

Wei, Han-Xun; Hu, Jiali; Purkiss, David W.; Pare, Paul W.; Tetrahedron Letters; vol. 44; nb. 5; (2003); p. 949 - 952, View in Reaxys

T., product, run 9

Xu, Liang; Trudell, Mark L.; Tetrahedron Letters; vol. 44; nb. 12; (2003); p. 2553 - 2555, View in Reaxys

III

Glotova; Protsuk; Albanov; Nakhmanovich; Lopyrev; Russian Journal of General Chemistry; vol. 73; nb. 5; (2003); p. 789 - 793, View in Reaxys

IIa

Sobenina; Mikhaleva; Ushakov; Elokhina; Trofimov; Russian Journal of Organic Chemistry; vol. 39; nb. 8; (2003); p. 1195 - 1196, View in Reaxys

Tejedor, David; Garcia-Tellado, Fernando; Marrero-Tellado, Jose Juan; De Armas, Pedro; Chemistry - A European Journal; vol. 9; nb. 13; (2003); p. 3122 - 3131, View in Reaxys

R3CCR4 Tab. 1, entry f

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Nizovtseva; Komarova; Nakhmanovich; Larina; Lopyrev; Kalistratova; Russian Journal of Organic Chemistry; vol. 38; nb. 8; (2002); p. 1205 - 1207, View in Reaxys

Caliendo, Giuseppe; Fiorino, Ferdinando; Perissutti, Elisa; Severino, Beatrice; Scolaro, Daniela; Gessi, Stefania; Cattabriga, Elena; Borea, Pier Andrea; Santagada, Vincenzo; European Journal of Pharmaceutical Sciences; vol. 16; nb. 1-2; (2002); p. 15 - 28, View in Reaxys

IIb

Sobenina; Demenev; Mikhaleva; Elokhina; Stepanova; Mal'kina; Ushakov; Trofimov; Russian Journal of Organic Chemistry; vol. 37; nb. 4; (2001); p. 547 - 551, View in Reaxys

PhC(=O)-CCH

Trofimov; Stepanova; Sobenina; Mikhaleva; Ushakov; Elokhina; Synthesis; nb. 12; (2001); p. 1878 1882, View in Reaxys

T.1 8-9 R2 ketone Wei, Han-Xun; Gao, Ju J.; Li, Guigen; Tetrahedron Letters; vol. 42; nb. 52; (2001); p. 9119 - 9122, View in Reaxys 8a

Fetter; Nagy; Giang; Kajtar-Peredy; Rockenbauer; Korecz; Czira; Journal of the Chemical Society. Perkin Transactions 1; nb. 9; (2001); p. 1131 - 1139, View in Reaxys

Aversa; Barattucci; Bonaccorsi; Giannetto; Policicchio; Journal of Organic Chemistry; vol. 66; nb. 14; (2001); p. 4845 - 4851, View in Reaxys

Caliendo, Giuseppe; Fiorino, Ferdinando; Grieco, Paolo; Perissutti, Elisa; Santagada, Vincenzo; Albrizio, Stefania; Spadola, Loredana; Bruni, Giancarlo; Romeo, Maria Rosaria; European Journal of Medicinal Chemistry; vol. 34; nb. 9; (1999); p. 719 - 727, View in Reaxys; Trofimov; Stepanova; Sobenina; Mi-

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khaleva; Vakul'skaya; Elokhina; Ushakov; Toryashinova; Kositsyna; Russian Chemical Bulletin; vol. 48; nb. 8; (1999); p. 1542 - 1547, View in Reaxys 8d

Haber, Steffen; Schmitz, Marion; Bergstraesser, Uwe; Hoffmann, Juergen; Regitz, Manfred; Chemistry A European Journal; vol. 5; nb. 5; (1999); p. 1581 - 1589, View in Reaxys

2 (Ph,H)

Tohda, Yasuo; Yanagidani, Takeshi; Hiramatsu, Shin-Ichi; Nishiwaki, Nagatoshi; Tani, Keita; Imagawa, Kazuko; Ariga, Masahiro; Bulletin of the Chemical Society of Japan; vol. 70; nb. 11; (1997); p. 2781 - 2790, View in Reaxys

Elokhina; Nakhmanovich; Komarova; Karnaukhova; Bannikova; Lopyrev; Struchkov, Yu. T.; Shishkin; Potekhin; Russian Chemical Bulletin; vol. 45; nb. 12; (1996); p. 2823 - 2826, View in Reaxys

Patent-Specific Data (3) References Patent; China Pharmaceutical University; ZHOU, QINGFA; CHU, XUEPING; GE, FEIFEI; CHEN, JIAPENG; LU, TAO; (13 pag.); CN103193794; (2016); (B) Chinese, View in Reaxys Patent; Taizhou University; Yang, JianGuo; Mo, Hanjie; Chen, di; Chen, DingBen; Pan, chengmin; (6 pag.); CN104591939; (2016); (B) Chinese, View in Reaxys Patent; LOS ALAMOS NATIONAL SECURITY, LLC; US2012/232279; (2012); (A1) English, View in Reaxys Druglikeness (1) 1 of 1

LogP

2.134

H Bond Donors

H Bond Acceptors

Rotatable Bonds

TPSA

17.07

Lipinski Number

Veber Number

Derivative (6) Comment (Derivative) 1:1-Komplexe m. subst. Anisolen : K (ass.)

References Appleton; Tyrrell; Journal of Physical Chemistry; vol. 81; (1977); p. 1201,1202, 1204, View in Reaxys

2.4-Dinitrophenyl- Smith,P.A.S.; Wirth,J.G.; Journal of Organic Chemistry; vol. 33; nb. 3; (1968); p. 1145 - 1155, hydrazon, F. View in Reaxys 316grad Anilin-Addukt: Goldwhite,H. et al.; Tetrahedron; vol. 20; (1964); p. 1649 - 1656, View in Reaxys gelbe Krist. (aus Me.), F = 141grad 2,4-Dinitro-pheGoldwhite,H. et al.; Tetrahedron; vol. 20; (1964); p. 1649 - 1656, View in Reaxys nylhydrazon, orangefarbene Kristalle aus E.; F: 212.5-214grad 2,4-Dinitro-phenylhydrazon: F: 220grad

Normant,H.; Lecolier,S.; Comptes Rendus Hebdomadaires des Seances de l'Academie des Sciences; vol. 250; (1960); p. 722 - 724, View in Reaxys

2.4-dinitro-phenyl- Bowden; Jones; Journal of the Chemical Society; (1946); p. 52, View in Reaxys hydrazone (mp: 214 degree ) Melting Point (24) 1 of 24

Melting Point [°C]

41 - 44

Chisholm, David R.; Valentine, Roy; Pohl, Ehmke; Whiting, Andrew; Journal of Organic Chemistry; vol. 81; nb. 17; (2016); p. 7557 - 7565, View in Reaxys 2 of 24

Melting Point [°C]

42.5 - 43.5

Location

Paragraph 0032

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Patent; Dalian Institute of Chemical Physics, Chinese Academy of Sciences.; GAO, SHUANG; LI, JUN; WANG, LIANYUE; (8 pag.); CN103880617; (2016); (B) Chinese, View in Reaxys 3 of 24

Melting Point [°C]

50 - 51

Location

supporting information

Shi, Feng; Xing, Gui-Juan; Tan, Wei; Zhu, Ren-Yi; Tu, Shujiang; Organic and Biomolecular Chemistry; vol. 11; nb. 9; (2013); p. 1482 - 1489, View in Reaxys 4 of 24

Melting Point [°C]

48 - 50

Solvent (Melting Point)

methanol

Location

supporting information

Bagley, Mark C.; Fusillo, Vincenzo; Jenkins, Robert L.; Lubinu, M. Caterina; Mason, Christopher; Beilstein Journal of Organic Chemistry; vol. 9; (2013); p. 1957 - 1968, View in Reaxys 5 of 24

Melting Point [°C]

50 - 51

Solvent (Melting Point)

cyclohexane

Liu, Jinxian; Xie, Xi; Ma, Shengming; Synthesis; vol. 44; nb. 10; (2012); p. 1569 - 1576, View in Reaxys 6 of 24

Melting Point [°C]

50 - 51

Location

supporting information

Shi, Feng; Luo, Shi-Wei; Tao, Zhong-Lin; He, Long; Yu, Jie; Tu, Shu-Jiang; Gong, Liu-Zhu; Organic Letters; vol. 13; nb. 17; (2011); p. 4680 - 4683, View in Reaxys 7 of 24

Melting Point [°C]

49 - 50

Solvent (Melting Point)

methanol

Bagley, Mark C.; Glover, Christian; Molecules; vol. 15; nb. 5; (2010); p. 3211 - 3227, View in Reaxys 8 of 24

Melting Point [°C]

46 - 47

Location

supporting information

Aulakh, Virender S.; Ciufolini, Marco A.; Journal of Organic Chemistry; vol. 74; nb. 15; (2009); p. 5750 - 5753, View in Reaxys 9 of 24

Melting Point [°C]

53 - 55

Lu, Jin-Yong; Arndt, Hans-Dieter; Journal of Organic Chemistry; vol. 72; nb. 11; (2007); p. 4205 - 4212, View in Reaxys 10 of 24

Melting Point [°C]

Chassaing, Stefan; Kueny-Stotz, Marie; Isorez, Geraldine; Brouillard, Raymond; European Journal of Organic Chemistry; nb. 15; (2007); p. 2438 - 2448, View in Reaxys 11 of 24

Melting Point [°C]

46 - 48

Um, Ik-Hwan; Lee, Eun-Ju; Seok, Jin-Ah; Kim, Kyung-Hee; Journal of Organic Chemistry; vol. 70; nb. 19; (2005); p. 7530 - 7536, View in Reaxys 12 of 24

Melting Point [°C]

42.5 - 43.5

Melting Point [°C]

48 - 48.5

Appleton; Tyrrell; Journal of Physical Chemistry; vol. 81; (1977); p. 1201,1202, 1204, View in Reaxys; Appleton; Tyrrell; Journal of Physical Chemistry; vol. 82; (1978); p. 325, View in Reaxys 14 of 24

Melting Point [°C]

Grosjean; Compagnon; Bulletin de la Societe Chimique de France; (1975); p. 775, View in Reaxys 15 of 24

Melting Point [°C]

Grindley et al.; Journal of the Chemical Society, Perkin Transactions 2: Physical Organic Chemistry (1972-1999); (1974); p. 276, View in Reaxys 16 of 24

Melting Point [°C]

48 - 49

Gavrilov et al.; Zhurnal Organicheskoi Khimii; vol. 10; (1974); p. 2064,2081, View in Reaxys

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2017-08-01 05:13:28

17 of 24

Melting Point [°C]

Barrelle,M.; Glenat,R.; Bulletin de la Societe Chimique de France; (1967); p. 453 - 458, View in Reaxys; Popov et al.; Zhurnal Organicheskoi Khimii; vol. 8; (1972); p. 2144,2189,2192, View in Reaxys 18 of 24

Melting Point [°C]

Solvent (Melting Point)

methanol

Walton; Waugh; Journal of Organometallic Chemistry; vol. 37; nb. 1; (1972); p. 45 - 56, View in Reaxys 19 of 24

Melting Point [°C]

49 - 50

Frame; Faulconer; Journal of Organic Chemistry; vol. 36; (1971); p. 2048, View in Reaxys 20 of 24

Melting Point [°C]

50 - 51

Solvent (Melting Point)

aq. methanol

Bowden; Jones; Journal of the Chemical Society; (1946); p. 52, View in Reaxys; Cavalchi et al.; Journal of the Chemical Society [Section] C: Organic; (1969); p. 1204,1207,1208, View in Reaxys 21 of 24

Melting Point [°C]

47 - 48

Naito et al.; Journal of Antibiotics, Series A; vol. 20; (1967); p. 77,83, View in Reaxys; Patent; Bristol-Banyu Res.Inst.; US3360527; (1966); Chem.Abstr.; vol. 69; nb. 36117g; (1968), View in Reaxys 22 of 24

Melting Point [°C]

48.5 - 50.5

Solvent (Melting Point)

aq. ethanol

Goldwhite,H. et al.; Tetrahedron; vol. 20; (1964); p. 1649 - 1656, View in Reaxys 23 of 24

Melting Point [°C]

Solvent (Melting Point)

aq. methanol

Iwai et al.; Yakugaku Zasshi; vol. 78; (1958); p. 505,508; Chem.Abstr.; (1958); p. 17200, View in Reaxys 24 of 24

Melting Point [°C]

Iwai; Yura; Takamine Kenkyusho Nenpo; vol. 10; (1958); p. 30; Chem.Abstr.; nb. 4400; (1961), View in Reaxys Boiling Point (2) Boiling Point [°C]

Pressure (Boiling Point) [Torr]

References

0.8

Grosjean; Compagnon; Bulletin de la Societe Chimique de France; (1975); p. 775, View in Reaxys

70 - 73

Iwai; Okajima; Yakugaku Zasshi; vol. 78; (1958); p. 1252,1254; Chem.Abstr.; (1959); p. 5191, View in Reaxys

Association (MCS) (4) 1 of 4

Description (Association Enthalpy of association (MCS)) Solvent (Association (MCS))

CCl4

Partner (Association (MCS))

1,4-dioxane

Stolov, A. A.; Izosimova, S. V.; Breus, V. A.; Neklyudov, S. A.; Solomonov, B. N.; Russian Journal of Physical Chemistry; vol. 67; nb. 12; (1993); p. 2112 - 2113; Zhurnal Fizicheskoi Khimii; vol. 67; nb. 12; (1993); p. 2345 2347, View in Reaxys 2 of 4

Description (Association Enthalpy of association (MCS)) Solvent (Association (MCS))

CCl4

Partner (Association (MCS))

acetone

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3 of 4

Description (Association Enthalpy of association (MCS)) Solvent (Association (MCS))

CCl4

Partner (Association (MCS))

N,N-dimethyl-formamide

Description (Association Enthalpy of association (MCS)) Solvent (Association (MCS))

CCl4

Partner (Association (MCS))

dimethyl sulfoxide

supporting information

Crystal Property Description (10) Colour & Other Location Properties

References Bagley, Mark C.; Fusillo, Vincenzo; Jenkins, Robert L.; Lubinu, M. Caterina; Mason, Christopher; Beilstein Journal of Organic Chemistry; vol. 9; (2013); p. 1957 - 1968, View in Reaxys References

yellow

Wang, Lianyue; Shang, SenSen; Li, Guosong; Ren, Lanhui; Lv, Ying; Gao, Shuang; Journal of Organic Chemistry; vol. 81; nb. 5; (2016); p. 2189 - 2193, View in Reaxys

white

Chisholm, David R.; Valentine, Roy; Pohl, Ehmke; Whiting, Andrew; Journal of Organic Chemistry; vol. 81; nb. 17; (2016); p. 7557 - 7565, View in Reaxys

yellow

Paragraph 0032

Patent; Dalian Institute of Chemical Physics, Chinese Academy of Sciences.; GAO, SHUANG; LI, JUN; WANG, LIANYUE; (8 pag.); CN103880617; (2016); (B) Chinese, View in Reaxys

yellow

supporting information

Shi, Feng; Xing, Gui-Juan; Tan, Wei; Zhu, Ren-Yi; Tu, Shujiang; Organic and Biomolecular Chemistry; vol. 11; nb. 9; (2013); p. 1482 - 1489, View in Reaxys; Bagley, Mark C.; Fusillo, Vincenzo; Jenkins, Robert L.; Lubinu, M. Caterina; Mason, Christopher; Beilstein Journal of Organic Chemistry; vol. 9; (2013); p. 1957 - 1968, View in Reaxys; Dai, Wen; Lv, Ying; Wang, Lianyue; Shang, Sensen; Chen, Bo; Li, Guosong; Gao, Shuang; Chemical Communications; vol. 51; nb. 56; (2015); p. 11268 - 11271, View in Reaxys

yellow

Maeda, Yasunari; Kakiuchi, Nobuyuki; Matsumura, Satoshi; Nishimura, Takahiro; Kawamura, Takashi; Uemura, Sakae; Journal of Organic Chemistry; vol. 67; nb. 19; (2002); p. 6718 - 6724, View in Reaxys; Chassaing, Stefan; Kueny-Stotz, Marie; Isorez, Geraldine; Brouillard, Raymond; European Journal of Organic Chemistry; nb. 15; (2007); p. 2438 - 2448, View in Reaxys; Bagley, Mark C.; Glover, Christian; Molecules; vol. 15; nb. 5; (2010); p. 3211 - 3227, View in Reaxys; Wang, Lianyue; Li, Jun; Yang, Hua; Lv, Ying; Gao, Shuang; Journal of Organic Chemistry; vol. 77; nb. 1; (2012); p. 790 - 794, View in Reaxys

yellow

supporting information

Shi, Feng; Luo, Shi-Wei; Tao, Zhong-Lin; He, Long; Yu, Jie; Tu, Shu-Jiang; Gong, Liu-Zhu; Organic Letters; vol. 13; nb. 17; (2011); p. 4680 - 4683, View in Reaxys

white

supporting information

Aulakh, Virender S.; Ciufolini, Marco A.; Journal of Organic Chemistry; vol. 74; nb. 15; (2009); p. 5750 - 5753, View in Reaxys

white

Patent; BRISTOL-MYERS SQUIBB COMPANY; WO2005/123680; (2005); (A1) English, View in Reaxys

light-yellow

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2017-08-01 05:13:28

727, View in Reaxys; Caliendo, Giuseppe; Fiorino, Ferdinando; Grieco, Paolo; Perissutti, Elisa; Santagada, Vincenzo; Meli, Rosaria; Raso, Giuseppina Mattace; Zanesco, Angelina; De Nucci, Gilberto; European Journal of Medicinal Chemistry; vol. 34; nb. 12; (1999); p. 1043 - 1051, View in Reaxys; Bagley, Mark C.; Brace, Christian; Dale, James W.; Ohnesorge, Maren; Phillips, Nathan G.; Xiong, Xin; Bower, Justin; Journal of the Chemical Society. Perkin Transactions 1; nb. 14; (2002); p. 1663 - 1671, View in Reaxys Blassgelb

Bowden; Jones; Journal of the Chemical Society; (1946); p. 52, View in Reaxys

Electrochemical Behaviour (2) Description (Elec- References trochemical Behaviour) Electrolytic dissociation / protonation equilibrium

Kresge, A. Jerry; Pruszynski, Przemyslaw; Stang, Peter J.; Williamson, Bobby L.; Journal of Organic Chemistry; vol. 56; nb. 15; (1991); p. 4808 - 4811, View in Reaxys

Polarography

Degrand,C. et al.; Bulletin de la Societe Chimique de France; (1973); p. 281 - 288, View in Reaxys

Energy Data (MCS) (1) 1 of 1

Description (Energy Data (MCS))

Enthalpy of solution

Brand et al.; Journal of the Chemical Society; (1965); p. 5914,5915, View in Reaxys Further Information (2) Description (Fur- References ther Information) Further information

Aplin; Mestres; Organic Mass Spectrometry; vol. 3; (1970); p. 1067,1070, View in Reaxys

Further information

Goto; Inokawa; Nippon Kagaku Zasshi; vol. 84; (1963); p. 650; Chem.Abstr.; vol. 60; nb. 444; (1964), View in Reaxys

NMR Spectroscopy (53) 1 of 53

Description (NMR Spec- Chemical shifts troscopy) Nucleus (NMR Spectroscopy)

Solvents (NMR Spectro- chloroform-d1 scopy) Frequency (NMR Spectroscopy) [MHz]

400

Location

supporting information

Bagley, Mark C.; Fusillo, Vincenzo; Jenkins, Robert L.; Lubinu, M. Caterina; Mason, Christopher; Beilstein Journal of Organic Chemistry; vol. 9; (2013); p. 1957 - 1968, View in Reaxys; Zheng, Min; Wu, Feng; Chen, Kai; Zhu, Shifa; Organic Letters; vol. 18; nb. 15; (2016); p. 3554 - 3557, View in Reaxys 2 of 53

Description (NMR Spec- Chemical shifts troscopy) Nucleus (NMR Spectroscopy)

13C

Solvents (NMR Spectro- chloroform-d1 scopy) Frequency (NMR Spectroscopy) [MHz]

100

Location

supporting information

Description (NMR Spec- Chemical shifts; Spectrum troscopy)

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Nucleus (NMR Spectroscopy)

Solvents (NMR Spectro- chloroform-d1 scopy) Frequency (NMR Spectroscopy) [MHz]

400

Location

supporting information

Dai, Wen; Lv, Ying; Wang, Lianyue; Shang, Sensen; Chen, Bo; Li, Guosong; Gao, Shuang; Chemical Communications; vol. 51; nb. 56; (2015); p. 11268 - 11271, View in Reaxys; Wang, Lianyue; Shang, SenSen; Li, Guosong; Ren, Lanhui; Lv, Ying; Gao, Shuang; Journal of Organic Chemistry; vol. 81; nb. 5; (2016); p. 2189 - 2193, View in Reaxys 4 of 53

Description (NMR Spec- Chemical shifts; Spectrum troscopy) Nucleus (NMR Spectroscopy)

13C

Solvents (NMR Spectro- chloroform-d1 scopy) Frequency (NMR Spectroscopy) [MHz]

101

Location

supporting information

Description (NMR Spec- Chemical shifts; Spectrum troscopy) Nucleus (NMR Spectroscopy)

Solvents (NMR Spectro- chloroform-d1 scopy) Frequency (NMR Spectroscopy) [MHz]

700

Location

supporting information

Chisholm, David R.; Valentine, Roy; Pohl, Ehmke; Whiting, Andrew; Journal of Organic Chemistry; vol. 81; nb. 17; (2016); p. 7557 - 7565, View in Reaxys 6 of 53

Description (NMR Spec- Chemical shifts; Spectrum troscopy) Nucleus (NMR Spectroscopy)

13C

Solvents (NMR Spectro- chloroform-d1 scopy) Frequency (NMR Spectroscopy) [MHz]

176

Location

supporting information

Chisholm, David R.; Valentine, Roy; Pohl, Ehmke; Whiting, Andrew; Journal of Organic Chemistry; vol. 81; nb. 17; (2016); p. 7557 - 7565, View in Reaxys 7 of 53

Description (NMR Spec- Chemical shifts troscopy) Nucleus (NMR Spectroscopy)

Solvents (NMR Spectro- chloroform-d1 scopy)

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Frequency (NMR Spectroscopy) [MHz]

300

Location

Paragraph 0032

Patent; Dalian Institute of Chemical Physics, Chinese Academy of Sciences.; GAO, SHUANG; LI, JUN; WANG, LIANYUE; (8 pag.); CN103880617; (2016); (B) Chinese, View in Reaxys 8 of 53

Description (NMR Spec- Chemical shifts troscopy) Nucleus (NMR Spectroscopy)

13C

Solvents (NMR Spectro- chloroform-d1 scopy) Frequency (NMR Spectroscopy) [MHz]

100

Location

Paragraph 0032

Patent; Dalian Institute of Chemical Physics, Chinese Academy of Sciences.; GAO, SHUANG; LI, JUN; WANG, LIANYUE; (8 pag.); CN103880617; (2016); (B) Chinese, View in Reaxys 9 of 53

Description (NMR Spec- Chemical shifts; Spectrum troscopy) Nucleus (NMR Spectroscopy)

Solvents (NMR Spectro- chloroform-d1 scopy) Frequency (NMR Spectroscopy) [MHz]

400

Location

supporting information

Shen, Yang; Cai, Shuying; He, Chi; Lin, Xufeng; Lu, Ping; Wang, Yanguang; Tetrahedron; vol. 67; nb. 43; (2011); p. 8338 - 8342, View in Reaxys; Wang, Lianyue; Li, Jun; Yang, Hua; Lv, Ying; Gao, Shuang; Journal of Organic Chemistry; vol. 77; nb. 1; (2012); p. 790 - 794, View in Reaxys; Walsh, Katie; Sneddon, Helen F.; Moody, Christopher J.; Organic Letters; vol. 16; nb. 19; (2014); p. 5224 - 5227, View in Reaxys 10 of 53

Description (NMR Spec- Chemical shifts; Spectrum troscopy) Nucleus (NMR Spectroscopy)

13C

Solvents (NMR Spectro- chloroform-d1 scopy) Frequency (NMR Spectroscopy) [MHz]

100

Location

supporting information

Walsh, Katie; Sneddon, Helen F.; Moody, Christopher J.; Organic Letters; vol. 16; nb. 19; (2014); p. 5224 - 5227, View in Reaxys 11 of 53

Description (NMR Spec- Chemical shifts; Spectrum troscopy) Nucleus (NMR Spectroscopy)

Solvents (NMR Spectro- chloroform-d1 scopy) Temperature (NMR Spectroscopy) [°C]

23.74

Frequency (NMR Spectroscopy) [MHz]

400.2

Location

supporting information

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Weerasiri, Kushan C.; Gorden, Anne E. V.; European Journal of Organic Chemistry; nb. 8; (2013); p. 1546 - 1550, View in Reaxys 12 of 53

Description (NMR Spec- Chemical shifts; Spectrum troscopy) Nucleus (NMR Spectroscopy)

13C

Solvents (NMR Spectro- chloroform-d1 scopy) Temperature (NMR Spectroscopy) [°C]

23.84

Frequency (NMR Spectroscopy) [MHz]

100.6

Location

supporting information

Weerasiri, Kushan C.; Gorden, Anne E. V.; European Journal of Organic Chemistry; nb. 8; (2013); p. 1546 - 1550, View in Reaxys 13 of 53

Description (NMR Spec- Chemical shifts troscopy) Nucleus (NMR Spectroscopy)

Coupling Nuclei

Solvents (NMR Spectro- chloroform-d1 scopy) Frequency (NMR Spectroscopy) [MHz]

400

Location

supporting information

Shi, Feng; Xing, Gui-Juan; Tan, Wei; Zhu, Ren-Yi; Tu, Shujiang; Organic and Biomolecular Chemistry; vol. 11; nb. 9; (2013); p. 1482 - 1489, View in Reaxys 14 of 53

Description (NMR Spec- Chemical shifts; Spectrum troscopy) Nucleus (NMR Spectroscopy)

Solvents (NMR Spectro- chloroform-d1 scopy) Frequency (NMR Spectroscopy) [MHz]

300

Location

supporting information

Aulakh, Virender S.; Ciufolini, Marco A.; Journal of Organic Chemistry; vol. 74; nb. 15; (2009); p. 5750 - 5753, View in Reaxys; Liu, Jinxian; Xie, Xi; Ma, Shengming; Synthesis; vol. 44; nb. 10; (2012); p. 1569 - 1576, View in Reaxys 15 of 53

Description (NMR Spec- Chemical shifts troscopy) Nucleus (NMR Spectroscopy)

13C

Solvents (NMR Spectro- chloroform-d1 scopy) Frequency (NMR Spectroscopy) [MHz]

100

Location

supporting information

De Haro, Teresa; Nevado, Cristina; Journal of the American Chemical Society; vol. 132; nb. 5; (2010); p. 1512 1513, View in Reaxys; Ge, Guang-Cun; Mo, Dong-Liang; Ding, Chang-Hua; Dai, Li-Xin; Hou, Xue-Long; Organic Letters; vol. 14; nb. 22; (2012); p. 5756 - 5759, View in Reaxys

13/27

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16 of 53

Description (NMR Spec- Chemical shifts troscopy) Nucleus (NMR Spectroscopy)

Solvents (NMR Spectro- chloroform-d1 scopy) Frequency (NMR Spectroscopy) [MHz]

400

Location

supporting information

De Haro, Teresa; Nevado, Cristina; Journal of the American Chemical Society; vol. 132; nb. 5; (2010); p. 1512 1513, View in Reaxys; Shi, Feng; Luo, Shi-Wei; Tao, Zhong-Lin; He, Long; Yu, Jie; Tu, Shu-Jiang; Gong, LiuZhu; Organic Letters; vol. 13; nb. 17; (2011); p. 4680 - 4683, View in Reaxys; Ge, Guang-Cun; Mo, Dong-Liang; Ding, Chang-Hua; Dai, Li-Xin; Hou, Xue-Long; Organic Letters; vol. 14; nb. 22; (2012); p. 5756 - 5759, View in Reaxys 17 of 53

Description (NMR Spec- Chemical shifts; Spectrum troscopy) Nucleus (NMR Spectroscopy)

13C

Solvents (NMR Spectro- chloroform-d1 scopy) Frequency (NMR Spectroscopy) [MHz]

100.6

Location

supporting information

Wang, Lianyue; Li, Jun; Yang, Hua; Lv, Ying; Gao, Shuang; Journal of Organic Chemistry; vol. 77; nb. 1; (2012); p. 790 - 794, View in Reaxys 18 of 53

Description (NMR Spec- Chemical shifts; Spectrum troscopy) Nucleus (NMR Spectroscopy)

13C

Solvents (NMR Spectro- chloroform-d1 scopy) Frequency (NMR Spectroscopy) [MHz]

75.4

Location

supporting information

Liu, Jinxian; Xie, Xi; Ma, Shengming; Synthesis; vol. 44; nb. 10; (2012); p. 1569 - 1576, View in Reaxys 19 of 53

Nucleus (NMR Spectroscopy)

13C

Frequency (NMR Spectroscopy) [MHz]

100

Original Text (NMR Spectroscopy)

13C{1H}

NMR (100 MHz, 1,2-dichloroethane-d4): δ 194.6, 138.3, 136.8, 134.1, 133.3, 130.2, 128.8.

Location

Page/Page column 9

Comment (NMR Spectroscopy)

Signals given

Patent; LOS ALAMOS NATIONAL SECURITY, LLC; US2012/232279; (2012); (A1) English, View in Reaxys 20 of 53

Nucleus (NMR Spectroscopy)

Frequency (NMR Spectroscopy) [MHz]

400

Original Text (NMR Spectroscopy)

NMR (400 MHz, 1,2-dichloroethane-d4) δ 8.39 (s, 1H), 7.87 (d, 2H, J=7.6 Hz), 7.64 (t, 1H, J=7.6 Hz), 7.54 (t, 2H, J=7.6).

Location

Page/Page column 9-10

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Comment (NMR Spectroscopy)

Signals given

Patent; LOS ALAMOS NATIONAL SECURITY, LLC; US2012/232279; (2012); (A1) English, View in Reaxys 21 of 53

Description (NMR Spec- Chemical shifts troscopy) Nucleus (NMR Spectroscopy)

Frequency (NMR Spectroscopy) [MHz]

400

Location

supporting information

Hanson, Susan K.; Wu, Ruilian; Silks, L. A. Pete; Organic Letters; vol. 13; nb. 8; (2011); p. 1908 - 1911, View in Reaxys 22 of 53

Description (NMR Spec- Chemical shifts troscopy) Nucleus (NMR Spectroscopy)

13C

Frequency (NMR Spectroscopy) [MHz]

100

Location

supporting information

Hanson, Susan K.; Wu, Ruilian; Silks, L. A. Pete; Organic Letters; vol. 13; nb. 8; (2011); p. 1908 - 1911, View in Reaxys 23 of 53

Description (NMR Spec- Chemical shifts troscopy) Nucleus (NMR Spectroscopy)

Solvents (NMR Spectro- chloroform-d1 scopy) Temperature (NMR Spectroscopy) [°C]

Frequency (NMR Spectroscopy) [MHz]

400

Bagley, Mark C.; Glover, Christian; Molecules; vol. 15; nb. 5; (2010); p. 3211 - 3227, View in Reaxys 24 of 53

Description (NMR Spec- Chemical shifts troscopy) Nucleus (NMR Spectroscopy)

13C

Solvents (NMR Spectro- chloroform-d1 scopy) Temperature (NMR Spectroscopy) [°C]

Frequency (NMR Spectroscopy) [MHz]

100

Bagley, Mark C.; Glover, Christian; Molecules; vol. 15; nb. 5; (2010); p. 3211 - 3227, View in Reaxys 25 of 53

Description (NMR Spec- Chemical shifts; Spectrum troscopy) Nucleus (NMR Spectroscopy)

13C

Solvents (NMR Spectro- chloroform-d1 scopy) Frequency (NMR Spectroscopy) [MHz]

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Location

supporting information

Aulakh, Virender S.; Ciufolini, Marco A.; Journal of Organic Chemistry; vol. 74; nb. 15; (2009); p. 5750 - 5753, View in Reaxys 26 of 53

Description (NMR Spec- Chemical shifts troscopy) Nucleus (NMR Spectroscopy)

Solvents (NMR Spectro- CD3CN scopy) Frequency (NMR Spectroscopy) [MHz]

400

Lu, Jin-Yong; Arndt, Hans-Dieter; Journal of Organic Chemistry; vol. 72; nb. 11; (2007); p. 4205 - 4212, View in Reaxys 27 of 53

Description (NMR Spec- Spectrum troscopy) Nucleus (NMR Spectroscopy)

Solvents (NMR Spectro- CD3CN scopy) Frequency (NMR Spectroscopy) [MHz]

400

Lu, Jin-Yong; Arndt, Hans-Dieter; Journal of Organic Chemistry; vol. 72; nb. 11; (2007); p. 4205 - 4212, View in Reaxys 28 of 53

Description (NMR Spec- Chemical shifts troscopy) Nucleus (NMR Spectroscopy)

13C

Solvents (NMR Spectro- CD3CN scopy) Frequency (NMR Spectroscopy) [MHz]

100.6

Lu, Jin-Yong; Arndt, Hans-Dieter; Journal of Organic Chemistry; vol. 72; nb. 11; (2007); p. 4205 - 4212, View in Reaxys 29 of 53

Description (NMR Spec- Chemical shifts troscopy) Nucleus (NMR Spectroscopy)

Solvents (NMR Spectro- CDCl3 scopy) Temperature (NMR Spectroscopy) [°C]

Frequency (NMR Spectroscopy) [MHz]

300

Chassaing, Stefan; Kueny-Stotz, Marie; Isorez, Geraldine; Brouillard, Raymond; European Journal of Organic Chemistry; nb. 15; (2007); p. 2438 - 2448, View in Reaxys 30 of 53

Description (NMR Spec- Chemical shifts troscopy) Nucleus (NMR Spectroscopy)

13C

Solvents (NMR Spectro- CDCl3 scopy) Temperature (NMR Spectroscopy) [°C]

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Frequency (NMR Spectroscopy) [MHz]

Chassaing, Stefan; Kueny-Stotz, Marie; Isorez, Geraldine; Brouillard, Raymond; European Journal of Organic Chemistry; nb. 15; (2007); p. 2438 - 2448, View in Reaxys 31 of 53

Description (NMR Spec- Chemical shifts troscopy) Nucleus (NMR Spectroscopy)

13C

Solvents (NMR Spectro- CDCl3 scopy) Lai, Tapan K.; Banerji, Julie; Chatterjee, Asima; Basak, Bidyut; Indian Journal of Chemistry - Section B Organic and Medicinal Chemistry; vol. 44; nb. 6; (2005); p. 1309 - 1311, View in Reaxys 32 of 53

Nucleus (NMR Spectroscopy)

Coupling Nuclei

Solvents (NMR Spectro- CDCl3 scopy) Frequency (NMR Spectroscopy) [MHz]

500

Kumar, Nilesh; Kiuchi, Masatoshi; Tallarico, John A.; Schreiber, Stuart L.; Organic Letters; vol. 7; nb. 13; (2005); p. 2535 - 2538, View in Reaxys 33 of 53

Description (NMR Spec- Chemical shifts troscopy) Nucleus (NMR Spectroscopy)

Solvents (NMR Spectro- CDCl3 scopy) Frequency (NMR Spectroscopy) [MHz]

300

Maeda, Yasunari; Kakiuchi, Nobuyuki; Matsumura, Satoshi; Nishimura, Takahiro; Kawamura, Takashi; Uemura, Sakae; Journal of Organic Chemistry; vol. 67; nb. 19; (2002); p. 6718 - 6724, View in Reaxys; Lai, Tapan K.; Banerji, Julie; Chatterjee, Asima; Basak, Bidyut; Indian Journal of Chemistry - Section B Organic and Medicinal Chemistry; vol. 44; nb. 6; (2005); p. 1309 - 1311, View in Reaxys 34 of 53

Description (NMR Spec- Chemical shifts troscopy) Nucleus (NMR Spectroscopy)

Solvents (NMR Spectro- CDCl3 scopy) Frequency (NMR Spectroscopy) [MHz]

500

Anastasia; Negishi Ei; Organic letters; vol. 3; nb. 20; (2001); p. 3111 - 3113, View in Reaxys; Kumar, Nilesh; Kiuchi, Masatoshi; Tallarico, John A.; Schreiber, Stuart L.; Organic Letters; vol. 7; nb. 13; (2005); p. 2535 - 2538, View in Reaxys 35 of 53

Nucleus (NMR Spectroscopy)

Solvents (NMR Spectro- chloroform-d1 scopy) Frequency (NMR Spectroscopy) [MHz]

500

Original Text (NMR Spectroscopy)

NMR (500 MHz, d-CHC13) 8 3.45 (s, 1H) 7.51 (t, J = 7.97 Hz, 2H) 7.64 (t, J = 7.42 Hz, 1H) 8.17 (d, J = 7.15 Hz, 2H).

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Comment (NMR Spectroscopy)

Signals given

Patent; BRISTOL-MYERS SQUIBB COMPANY; WO2005/123680; (2005); (A1) English, View in Reaxys 36 of 53

Description (NMR Spec- Chemical shifts troscopy) Nucleus (NMR Spectroscopy)

Solvents (NMR Spectro- CDCl3 scopy) Frequency (NMR Spectroscopy) [MHz]

400

Description (NMR Spec- Chemical shifts troscopy) Nucleus (NMR Spectroscopy)

13C

Solvents (NMR Spectro- CDCl3 scopy) Frequency (NMR Spectroscopy) [MHz]

100

Nucleus (NMR Spectroscopy)

Coupling Nuclei

Solvents (NMR Spectro- CDCl3 scopy) Frequency (NMR Spectroscopy) [MHz]

300

Description (NMR Spec- Chemical shifts troscopy) Nucleus (NMR Spectroscopy)

13C

Solvents (NMR Spectro- CDCl3 scopy) Frequency (NMR Spectroscopy) [MHz]

75.5

Description (NMR Spec- Spectrum troscopy) Nucleus (NMR Spectroscopy)

Anastasia; Negishi Ei; Organic letters; vol. 3; nb. 20; (2001); p. 3111 - 3113, View in Reaxys 41 of 53

Description (NMR Spec- Spectrum troscopy) Nucleus (NMR Spectroscopy)

13C

Anastasia; Negishi Ei; Organic letters; vol. 3; nb. 20; (2001); p. 3111 - 3113, View in Reaxys

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42 of 53

Description (NMR Spec- Chemical shifts troscopy) Nucleus (NMR Spectroscopy)

13C

Solvents (NMR Spectro- CDCl3 scopy) Frequency (NMR Spectroscopy) [MHz]

125

Anastasia; Negishi Ei; Organic letters; vol. 3; nb. 20; (2001); p. 3111 - 3113, View in Reaxys 43 of 53

Description (NMR Spec- Chemical shifts troscopy) Nucleus (NMR Spectroscopy)

Solvents (NMR Spectro- CCl4 scopy) Akiyama, Takeo; Yoshida, Yasuki; Hanawa, Tokiko; Sugimori, Akira; Bulletin of the Chemical Society of Japan; vol. 56; nb. 6; (1983); p. 1795 - 1798, View in Reaxys; Kundu, Nitya G.; Pal, Manojit; Chowdhury, Chinmay; Journal of Chemical Research, Miniprint; nb. 1; (1995); p. 101 - 123, View in Reaxys 44 of 53

Description (NMR Spec- Chemical shifts troscopy) Nucleus (NMR Spectroscopy)

Solvents (NMR Spectro- CDCl3 scopy) Kaulen, Johannes; Schaefer, Hans-J.; Tetrahedron; vol. 38; nb. 22; (1982); p. 3299 - 3308, View in Reaxys; Muzart; N'Ait Ajjou; Synthesis; nb. 8; (1993); p. 785 - 787, View in Reaxys; Noro, Masaki; Masuda, Takeshi; Ichimura, Andrew S.; Koga, Noboru; Iwamura, Hiizu; Journal of the American Chemical Society; vol. 116; nb. 14; (1994); p. 6179 - 6190, View in Reaxys 45 of 53

Description (NMR Spec- Spin-spin coupling constants troscopy) Solvents (NMR Spectro- CDCl3 scopy) Comment (NMR Spectroscopy)

1H-1H

Muzart; N'Ait Ajjou; Synthesis; nb. 8; (1993); p. 785 - 787, View in Reaxys 46 of 53

Description (NMR Spec- NMR troscopy) Hatton; Richards; Transactions of the Faraday Society; vol. 57; (1961); p. 28, View in Reaxys; Hearn; Journal of Magnetic Resonance (1969-1992); vol. 19; (1975); p. 401, View in Reaxys; Appleton; Tyrrell; Journal of Physical Chemistry; vol. 81; (1977); p. 1201,1202, 1204, View in Reaxys; Glukhikh; Voronkov; Doklady Physical Chemistry; vol. 244-249; (1979); p. 744, View in Reaxys; Arshavskaya et al.; Bulletin of the Academy of Sciences of the USSR, Division of Chemical Science (English Translation); vol. 28; (1979); p. 186,187,188; Izvestiya Akademii Nauk SSSR, Seriya Khimicheskaya; vol. 28; (1979); p. 200, View in Reaxys; Karpf; Dreiding; Helvetica Chimica Acta; vol. 62; (1979); p. 852,862, 865, View in Reaxys; Kalabin et al.; Zhurnal Organicheskoi Khimii; vol. 13; (1977); p. 493,449, View in Reaxys

47 of 53

Description (NMR Spec- Chemical shifts troscopy) Comment (NMR Spectroscopy)

0.2M-Lsg. in Mischungen v. Cyclohexan u. folgenden akt. Lsgm. ueber d. ganzen Mischungsbereich bei 30grad: Benzol, Toluol, o-, m-, p-Xylol, 1,2,3- u. 1,2,4-Trimethylbenzol, Mesitylen, 1,2,3,4-u. 1,2,3,5-Tetramethylbenzol, (Forts.s.NMR-shifts)

Appleton; Tyrrell; Journal of Physical Chemistry; vol. 82; (1978); p. 325, View in Reaxys 48 of 53

Description (NMR Spec- Chemical shifts troscopy) Comment (NMR Spectroscopy)

(Forts.): Furan, 2-Methyl- u. 2,5-Dimethylfuran, Thiophen, 2-Methyl- u. 2,5-Dimethylthiophen: chem Verschiebung d. Ethinyl-H

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Appleton; Tyrrell; Journal of Physical Chemistry; vol. 82; (1978); p. 325, View in Reaxys 49 of 53

Description (NMR Spec- Chemical shifts troscopy) Comment (NMR Spectroscopy)

13C

Hearn; Journal of Magnetic Resonance (1969-1992); vol. 19; (1975); p. 401, View in Reaxys 50 of 53

Description (NMR Spec- Chemical shifts troscopy) Nucleus (NMR Spectroscopy)

Walton; Waugh; Journal of Organometallic Chemistry; vol. 37; nb. 1; (1972); p. 45 - 56, View in Reaxys 51 of 53

Description (NMR Spec- Chemical shifts troscopy) Comment (NMR Spectroscopy)

Chem. Versch. d. Acetylenprotons

Rosenberg,D.; Drenth,W.; Tetrahedron; vol. 27; (1971); p. 3893 - 3907, View in Reaxys 52 of 53

Description (NMR Spec- Chemical shifts troscopy) Comment (NMR Spectroscopy)

Cyclohexan + Bzl., + Toluen oder + Dibutylether

Brand et al.; Journal of the Chemical Society; (1965); p. 5914,5915, View in Reaxys 53 of 53

Description (NMR Spec- Chemical shifts troscopy) Comment (NMR Spectroscopy)

CCl4, Dimethylformamid, Acn.

Jouve; Simonnin; Comptes Rendus Hebdomadaires des Seances de l'Academie des Sciences; vol. 257; (1963); p. 121, View in Reaxys IR Spectroscopy (16) 1 of 16

Description (IR Spectroscopy)

Intensity of IR bands; Bands

Solvent (IR Spectroscopy)

neat (no solvent, solid phase)

Chisholm, David R.; Valentine, Roy; Pohl, Ehmke; Whiting, Andrew; Journal of Organic Chemistry; vol. 81; nb. 17; (2016); p. 7557 - 7565, View in Reaxys 2 of 16

Description (IR Spectroscopy)

Bands

Solvent (IR Spectroscopy)

potassium bromide

Location

Paragraph 0032

Patent; Dalian Institute of Chemical Physics, Chinese Academy of Sciences.; GAO, SHUANG; LI, JUN; WANG, LIANYUE; (8 pag.); CN103880617; (2016); (B) Chinese, View in Reaxys 3 of 16

Description (IR Spectroscopy)

Bands

Solvent (IR Spectroscopy)

chloroform

Location

supporting information

Walsh, Katie; Sneddon, Helen F.; Moody, Christopher J.; Organic Letters; vol. 16; nb. 19; (2014); p. 5224 - 5227, View in Reaxys 4 of 16

Description (IR Spectroscopy)

Bands

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Solvent (IR Spectroscopy)

potassium bromide

Location

supporting information

Weerasiri, Kushan C.; Gorden, Anne E. V.; European Journal of Organic Chemistry; nb. 8; (2013); p. 1546 - 1550, View in Reaxys 5 of 16

Description (IR Spectroscopy)

Bands

Solvent (IR Spectroscopy)

nujol

Location

supporting information

Bagley, Mark C.; Fusillo, Vincenzo; Jenkins, Robert L.; Lubinu, M. Caterina; Mason, Christopher; Beilstein Journal of Organic Chemistry; vol. 9; (2013); p. 1957 - 1968, View in Reaxys 6 of 16

Description (IR Spectroscopy)

Bands

Comment (IR Spectroscopy)

neat (no solvent, solid phase)

Liu, Jinxian; Xie, Xi; Ma, Shengming; Synthesis; vol. 44; nb. 10; (2012); p. 1569 - 1576, View in Reaxys 7 of 16

Description (IR Spectroscopy)

Bands

Solvent (IR Spectroscopy)

potassium bromide

Bagley, Mark C.; Glover, Christian; Molecules; vol. 15; nb. 5; (2010); p. 3211 - 3227, View in Reaxys 8 of 16

Description (IR Spectroscopy)

Bands

Solvent (IR Spectroscopy)

KBr

Bagley, Mark C.; Brace, Christian; Dale, James W.; Ohnesorge, Maren; Phillips, Nathan G.; Xiong, Xin; Bower, Justin; Journal of the Chemical Society. Perkin Transactions 1; nb. 14; (2002); p. 1663 - 1671, View in Reaxys; Lu, Jin-Yong; Arndt, Hans-Dieter; Journal of Organic Chemistry; vol. 72; nb. 11; (2007); p. 4205 - 4212, View in Reaxys; Chassaing, Stefan; Kueny-Stotz, Marie; Isorez, Geraldine; Brouillard, Raymond; European Journal of Organic Chemistry; nb. 15; (2007); p. 2438 - 2448, View in Reaxys 9 of 16

Description (IR Spectroscopy)

Bands

Solvent (IR Spectroscopy)

film

Kumar, Nilesh; Kiuchi, Masatoshi; Tallarico, John A.; Schreiber, Stuart L.; Organic Letters; vol. 7; nb. 13; (2005); p. 2535 - 2538, View in Reaxys 10 of 16

Description (IR Spectroscopy)

Bands

Solvent (IR Spectroscopy)

KBr

Comment (IR Spectroscopy)

3245 - 1600 cm**(-1)

Kundu, Nitya G.; Pal, Manojit; Chowdhury, Chinmay; Journal of Chemical Research, Miniprint; nb. 1; (1995); p. 101 - 123, View in Reaxys 11 of 16

Description (IR Spectroscopy)

Bands

Solvent (IR Spectroscopy)

KBr

Comment (IR Spectroscopy)

3311 - 1666 cm**(-1)

Noro, Masaki; Masuda, Takeshi; Ichimura, Andrew S.; Koga, Noboru; Iwamura, Hiizu; Journal of the American Chemical Society; vol. 116; nb. 14; (1994); p. 6179 - 6190, View in Reaxys

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12 of 16

Description (IR Spectroscopy)

Bands

Solvent (IR Spectroscopy)

neat (no solvent)

Comment (IR Spectroscopy)

3240 - 1650 cm**(-1)

Akiyama, Takeo; Yoshida, Yasuki; Hanawa, Tokiko; Sugimori, Akira; Bulletin of the Chemical Society of Japan; vol. 56; nb. 6; (1983); p. 1795 - 1798, View in Reaxys 13 of 16

Description (IR Spectroscopy)

Bands

Comment (IR Spectroscopy)

3240 - 1640 cm**(-1)

Kaulen, Johannes; Schaefer, Hans-J.; Tetrahedron; vol. 38; nb. 22; (1982); p. 3299 - 3308, View in Reaxys 14 of 16

Description (IR Spectroscopy)

Karpf,M.; Dreiding,A.S.; Helvetica Chimica Acta; vol. 62; (1979); p. 852 - 865, View in Reaxys; Barrelle,M.; Glenat,R.; Bulletin de la Societe Chimique de France; (1967); p. 453 - 458, View in Reaxys; Grosjean; Compagnon; Bulletin de la Societe Chimique de France; (1975); p. 775, View in Reaxys; Eglinton et al.; Journal of the Chemical Society [Section] B: Physical Organic; (1967); p. 1141,1142, View in Reaxys; Grindley et al.; Journal of the Chemical Society, Perkin Transactions 2: Physical Organic Chemistry (1972-1999); (1974); p. 276, View in Reaxys; Brand et al.; Journal of the Chemical Society; (1965); p. 5914,5915, View in Reaxys 15 of 16

Description (IR Spectroscopy)

Spectrum

Brand et al.; Journal of the Chemical Society; (1960); p. 2526,2527, View in Reaxys; Goto; Inokawa; Nippon Kagaku Zasshi; vol. 84; (1963); p. 650; Chem.Abstr.; vol. 60; nb. 444; (1964), View in Reaxys; Brand et al.; Journal of the Chemical Society; (1965); p. 5914,5915, View in Reaxys 16 of 16

Description (IR Spectroscopy)

Bands

Goldwhite,H. et al.; Tetrahedron; vol. 20; (1964); p. 1649 - 1656, View in Reaxys; Iwai et al.; Yakugaku Zasshi; vol. 80; (1960); p. 1588; Chem.Abstr.; nb. 10063; (1961), View in Reaxys Mass Spectrometry (10) Description (Mass Location Spectrometry)

References

electron impact (EI); spectrum

Chisholm, David R.; Valentine, Roy; Pohl, Ehmke; Whiting, Andrew; Journal of Organic Chemistry; vol. 81; nb. 17; (2016); p. 7557 - 7565, View in Reaxys

high resolution mass spectrometry (HRMS); electron impact (EI); spectrum

supporting information

Weerasiri, Kushan C.; Gorden, Anne E. V.; European Journal of Organic Chemistry; nb. 8; (2013); p. 1546 - 1550, View in Reaxys

electron impact (EI); spectrum

supporting information

Bagley, Mark C.; Fusillo, Vincenzo; Jenkins, Robert L.; Lubinu, M. Caterina; Mason, Christopher; Beilstein Journal of Organic Chemistry; vol. 9; (2013); p. 1957 - 1968, View in Reaxys

high resolution supporting informass spectrome- mation try (HRMS); spectrum

Bagley, Mark C.; Fusillo, Vincenzo; Jenkins, Robert L.; Lubinu, M. Caterina; Mason, Christopher; Beilstein Journal of Organic Chemistry; vol. 9; (2013); p. 1957 - 1968, View in Reaxys

EI (Electron impact); Spectrum

Bagley, Mark C.; Glover, Christian; Molecules; vol. 15; nb. 5; (2010); p. 3211 - 3227, View in Reaxys; Liu, Jinxian; Xie, Xi; Ma, Shengming; Synthesis; vol. 44; nb. 10; (2012); p. 1569 - 1576, View in Reaxys

HRMS (High resolution mass spectrometry); Spectrum

Bagley, Mark C.; Glover, Christian; Molecules; vol. 15; nb. 5; (2010); p. 3211 - 3227, View in Reaxys

ESI (Electrospray ionisation); Spectrum

supporting information

Aulakh, Virender S.; Ciufolini, Marco A.; Journal of Organic Chemistry; vol. 74; nb. 15; (2009); p. 5750 - 5753, View in Reaxys

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spectrum; electron impact (EI)

spectrum

Akiyama, Takeo; Yoshida, Yasuki; Hanawa, Tokiko; Sugimori, Akira; Bulletin of the Chemical Society of Japan; vol. 56; nb. 6; (1983); p. 1795 - 1798, View in Reaxys Karpf,M.; Dreiding,A.S.; Helvetica Chimica Acta; vol. 62; (1979); p. 852 - 865, View in Reaxys; Aplin; Mestres; Organic Mass Spectrometry; vol. 3; (1970); p. 1067,1070, View in Reaxys

UV/VIS Spectroscopy (6) 1 of 6

Solvent (UV/VIS Spectroscopy)

methanol

Absorption Maxima (UV/ 264 VIS) [nm] Ext./Abs. Coefficient [l·mol-1cm-1]

18900

Chassaing, Stefan; Kueny-Stotz, Marie; Isorez, Geraldine; Brouillard, Raymond; European Journal of Organic Chemistry; nb. 15; (2007); p. 2438 - 2448, View in Reaxys 2 of 6

Description (UV/VIS Spectroscopy)

Absorption maxima

Solvent (UV/VIS Spectroscopy)

acetonitrile

Absorption Maxima (UV/ 262 VIS) [nm] Ext./Abs. Coefficient [l·mol-1cm-1]

12589

Kashima, Choji; Tajima, Tadakuni; Higuchi, Chihiro; Omote, Yoshimori; Journal of Heterocyclic Chemistry; vol. 21; (1984); p. 345 - 348, View in Reaxys 3 of 6

Description (UV/VIS Spectroscopy)

Absorption maxima

Naito et al.; Journal of Antibiotics, Series A; vol. 20; (1967); p. 77,83, View in Reaxys 4 of 6

Description (UV/VIS Spectroscopy)

UV/VIS

Barrelle,M.; Glenat,R.; Bulletin de la Societe Chimique de France; (1967); p. 453 - 458, View in Reaxys 5 of 6

Description (UV/VIS Spectroscopy)

Spectrum

Solvent (UV/VIS Spectroscopy)

ethanol

Comment (UV/VIS Spectroscopy)

220 - 310 nm

Cavallito et al.; Journal of the American Chemical Society; vol. 73; (1951); p. 2544,2546, View in Reaxys 6 of 6

Description (UV/VIS Spectroscopy)

Absorption maxima

Solvent (UV/VIS Spectroscopy)

ethanol

Absorption Maxima (UV/ 214 VIS) [nm] Bowden; Jones; Journal of the Chemical Society; (1946); p. 52, View in Reaxys

Reaxys ID 8899639 View in Reaxys

2/7

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Chemical Name: 1-phenyl-[3-13C]prop-2-yn-1-one Linear Structure Formula: C8 (13)CH6O Molecular Formula: C9H6O Molecular Weight: 131.135 Type of Substance: isocyclic InChI Key: JITPLZPWKYUTDM-OUBTZVSYSA-N Note:

H 13C

Substance Label (1) Label References 15a

Bertha, Ferenc; Fetter, Jozsef; Lempert, Karoly; Kajtar-Peredy, Maria; Czira, Gabor; Koltai, Erno; Tetrahedron; vol. 57; nb. 42; (2001); p. 8889 - 8895, View in Reaxys

Druglikeness (1) 1 of 1

LogP

2.134

H Bond Donors

H Bond Acceptors

Rotatable Bonds

TPSA

17.07

Lipinski Number

Veber Number

Melting Point (1) 1 of 1

Melting Point [°C]

49 - 50

Bertha, Ferenc; Fetter, Jozsef; Lempert, Karoly; Kajtar-Peredy, Maria; Czira, Gabor; Koltai, Erno; Tetrahedron; vol. 57; nb. 42; (2001); p. 8889 - 8895, View in Reaxys NMR Spectroscopy (3) 1 of 3

Description (NMR Spec- Chemical shifts troscopy) Nucleus (NMR Spectroscopy)

Solvents (NMR Spectro- CDCl3 scopy) Bertha, Ferenc; Fetter, Jozsef; Lempert, Karoly; Kajtar-Peredy, Maria; Czira, Gabor; Koltai, Erno; Tetrahedron; vol. 57; nb. 42; (2001); p. 8889 - 8895, View in Reaxys 2 of 3

Nucleus (NMR Spectroscopy)

Coupling Nuclei

13C

Description (NMR Spec- Chemical shifts troscopy) Nucleus (NMR Spectroscopy)

13C

Description (IR Spectroscopy)

Bands

Solvent (IR Spectroscopy)

KBr

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Bertha, Ferenc; Fetter, Jozsef; Lempert, Karoly; Kajtar-Peredy, Maria; Czira, Gabor; Koltai, Erno; Tetrahedron; vol. 57; nb. 42; (2001); p. 8889 - 8895, View in Reaxys

Reaxys ID 4969866 View in Reaxys

3/7 CAS Registry Number: 81060-96-0 Chemical Name: 1-phenyl-3-deuterioprop-2-yn-1-one Linear Structure Formula: C9H5DO Molecular Formula: C9H6O Molecular Weight: 131.138 Type of Substance: isocyclic InChI Key: JITPLZPWKYUTDM-MICDWDOJSA-N Note:

Substance Label (2) Label References 1a-d'

He, Yan; Xie, Yu-Yang; Wang, Ying-Chun; Bin, Xiao-Min; Hu, Da-Chao; Wang, Heng-Shan; Pan, YingMing; RSC Advances; vol. 6; nb. 64; (2016); p. 58988 - 58993, View in Reaxys

2-d

Akiyama, Takeo; Yoshida, Yasuki; Hanawa, Tokiko; Sugimori, Akira; Bulletin of the Chemical Society of Japan; vol. 56; nb. 6; (1983); p. 1795 - 1798, View in Reaxys

Druglikeness (1) 1 of 1

LogP

2.134

H Bond Donors

H Bond Acceptors

Rotatable Bonds

TPSA

17.07

Lipinski Number

Veber Number

Melting Point (1) 1 of 1

Melting Point [°C]

46 - 48

Comment (Melting Point)

Method: subl. sample

Demuth, Martin; Amrein, Walter; Bender, Christopher O.; Braslavsky, Silvia E.; Burger, Ulrich; George, Manapurathu V.; Lemmer, Dieter; Schaffner, Kurt; Tetrahedron; vol. 37; nb. 19; (1981); p. 3245 - 3261, View in Reaxys NMR Spectroscopy (2) 1 of 2

Description (NMR Spec- Chemical shifts; Spectrum troscopy) Nucleus (NMR Spectroscopy)

Location

supporting information

De Haro, Teresa; Nevado, Cristina; Journal of the American Chemical Society; vol. 132; nb. 5; (2010); p. 1512 1513, View in Reaxys 2 of 2

Description (NMR Spec- Chemical shifts troscopy) Nucleus (NMR Spectroscopy)

Solvents (NMR Spectro- CDCl3 scopy) Demuth, Martin; Amrein, Walter; Bender, Christopher O.; Braslavsky, Silvia E.; Burger, Ulrich; George, Manapurathu V.; Lemmer, Dieter; Schaffner, Kurt; Tetrahedron; vol. 37; nb. 19; (1981); p. 3245 - 3261, View in Reaxys IR Spectroscopy (1)

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1 of 1

Description (IR Spectroscopy)

Bands

Solvent (IR Spectroscopy)

CHCl3

Comment (IR Spectroscopy)

3050 - 998 cm**(-1)

Reaxys ID 4799345 View in Reaxys

4/7 CAS Registry Number: 134817-20-2 Linear Structure Formula: C9H5TO Molecular Formula: C9H6O Molecular Weight: 132.138 Type of Substance: isocyclic InChI Key: JITPLZPWKYUTDM-CNRUNOGKSA-N Note:

Druglikeness (1) 1 of 1

LogP

2.134

H Bond Donors

H Bond Acceptors

Rotatable Bonds

TPSA

17.07

Lipinski Number

Veber Number

Reaxys ID 2449772 View in Reaxys

5/7 CAS Registry Number: 38443-49-1 Chemical Name: 1-pentadeuteriophenyl-propynone; Pentadeuterophenyl-aethinyl-keton Linear Structure Formula: C9HD5O Molecular Formula: C9H6O Molecular Weight: 135.106 Type of Substance: isocyclic InChI Key: JITPLZPWKYUTDM-DKFMXDSJSA-N Note:

H 2H

Druglikeness (1) 1 of 1

LogP

2.134

H Bond Donors

H Bond Acceptors

Rotatable Bonds

TPSA

17.07

Lipinski Number

Veber Number

Melting Point (1) 1 of 1

Melting Point [°C]

49.5 - 50.5

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Prilezhaeva et al.; Journal of Organic Chemistry USSR (English Translation); vol. 8; (1972); p. 1534,1536; Zhurnal Organicheskoi Khimii; vol. 8; (1972); p. 1505, View in Reaxys

Reaxys ID 16964559 View in Reaxys

6/7 Linear Structure Formula: Na(1+)*CCOCC6H5 (1-)=NaCCOCC6H5 Molecular Formula: C9H5O*Na Molecular Weight: 152.128 Type of Substance: Isotope or isotope containing compound InChI Key: CJNLJLUWMKFAJC-UHFFFAOYSA-N Note:

O (v4) C–

Na + (v3)

Druglikeness (1) 1 of 1

H Bond Donors

H Bond Acceptors

Rotatable Bonds

TPSA

17.07

Lipinski Number

Veber Number

Reaxys ID 23667427 View in Reaxys –C

7/7 O(1-)*Ag(1+)

Linear Structure Formula: C9H5 Molecular Formula: Ag*C9H5O Molecular Weight: 237.006 InChI Key: XKNNGAPVRFUWKH-UHFFFAOYSA-N Note:

Ag+

Druglikeness (1) 1 of 1

LogP

1.925

H Bond Donors

H Bond Acceptors

Rotatable Bonds

TPSA

17.07

Lipinski Number

Veber Number

27/27

2017-08-01 05:13:28