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Reaxys ID 111317 View in Reaxys
1/1 CAS Registry Number: 15022-18-1 Chemical Name: 1-(thiophen-2-yl)propan-2-one; 1-(2-thienyl)-2propanone; 2-acetonylthiophene; 2-acetonylthiphene; 2-thenoylacetone; 2-thienylacetone; thiophen-2-yl-propan-2-one Linear Structure Formula: C4H3SCH2COCH3 Molecular Formula: C7H8OS Molecular Weight: 140.206 Type of Substance: heterocyclic InChI Key: FOWXQMONAFWJAD-UHFFFAOYSA-N Note:
S O
Substance Label (14) Label References 7
El-Atawy, Mohamed A.; Ferretti, Francesco; Ragaini, Fabio; European Journal of Organic Chemistry; vol. 2017; nb. 14; (2017); p. 1902 - 1910, View in Reaxys
1j
Ge, Jing-Jie; Yao, Chuan-Zhi; Wang, Mei-Mei; Zheng, Hong-Xing; Kang, Yan-Biao; Li, Yadong; Organic Letters; vol. 18; nb. 2; (2016); p. 228 - 231, View in Reaxys
3i
Mal, Kanchan; Kaur, Amanpreet; Haque, Fazle; Das, Indrajit; Journal of Organic Chemistry; vol. 80; nb. 12; (2015); p. 6400 - 6410, View in Reaxys
1m
Kim, Kyung-Hee; Lee, Chun-Young; Cheon, Cheol-Hong; Journal of Organic Chemistry; vol. 80; nb. 12; (2015); p. 6367 - 6374, View in Reaxys
12
Li, Jun-Long; Yue, Cai-Zhen; Chen, Peng-Qiao; Xiao, You-Cai; Chen, Ying-Chun; Angewandte Chemie - International Edition; vol. 53; nb. 21; (2014); p. 5449 - 5452; Angew. Chem.; vol. 126; nb. 21; (2014); p. 5553 - 5556,4, View in Reaxys
2r
Chang, Meng-Yang; Lin, Chung-Han; Tai, Hang-Yi; Tetrahedron Letters; vol. 54; nb. 24; (2013); p. 3194 - 3198, View in Reaxys
product T.1 r.8
Justik, Michael W.; Koser, Gerald F.; Tetrahedron Letters; vol. 45; nb. 32; (2004); p. 6159 - 6163, View in Reaxys
table 1, entry 6. prod.
Kosugi; Miyajima; Nakanishi; Sano; Migita; Bulletin of the Chemical Society of Japan; vol. 62; nb. 10; (1989); p. 3383 - 3385, View in Reaxys
8e
Ogura, Katsuyuki; Ohtsuki, Kazuo; Takahashi, Kazumasa; Iida, Hirotada; Chemistry Letters; (1986); p. 1597 1598, View in Reaxys
11
Kumamoto, Takanobu; Hosoya, Kumiko; Kanzaki, Satoshi; Masuko, Kazuhiro; Watanabe, Mikio; Shirai, Kozo; Bulletin of the Chemical Society of Japan; vol. 59; nb. 10; (1986); p. 3097 - 3102, View in Reaxys
TAH
Singh, B.; Singh, R. N.; Aggarwal, R. C.; Indian Journal of Chemistry, Section A: Inorganic, Physical, Theoretical & Analytical; vol. 23; nb. 6; (1984); p. 480 - 483, View in Reaxys
6h
Tamura, Yasumitsu; Choi, Hong Dae; Mizutani, Masako; Ueda, Yuko; Ishibashi, Hiroyuki; Chemical and Pharmaceutical Bulletin; vol. 30; nb. 10; (1982); p. 3574 - 3579, View in Reaxys
Ic
Min, R. S.; Aksenov, V. S.; Vinogradov, M. G.; Nikishin, G. I.; Bulletin of the Academy of Sciences of the USSR, Division of Chemical Science (English Translation); vol. 30; nb. 10; (1981); p. 1902 - 1907; Izvestiya Akademii Nauk SSSR, Seriya Khimicheskaya; nb. 10; (1981); p. 2315 - 2320, View in Reaxys
9
Bunnett; Gloor; Heterocycles; vol. 5; (1976); p. 377,395, View in Reaxys
Druglikeness (1) 1 of 1
LogP
0.776
H Bond Donors
0
H Bond Acceptors
1
Rotatable Bonds
2
TPSA
45.31
Lipinski Number
4
Veber Number
2
Derivative (1) Comment (Derivative)
References
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Hydantoin: F:198-199grad Boiling Point (4) Boiling Point [°C]
Belcher et al.; Journal of Chemical and Engineering Data; vol. 20; (1975); p. 206, View in Reaxys
Pressure (Boiling Point) [Torr]
References
82
5
Min et al.; Bulletin of the Academy of Sciences of the USSR, Division of Chemical Science (English Translation); vol. 28; (1979); p. 2114; Izvestiya Akademii Nauk SSSR, Seriya Khimicheskaya; vol. 28; (1979); p. 2292, View in Reaxys; Min, R. S.; Aksenov, V. S.; Vinogradov, M. G.; Nikishin, G. I.; Bulletin of the Academy of Sciences of the USSR, Division of Chemical Science (English Translation); vol. 30; nb. 10; (1981); p. 1902 - 1907; Izvestiya Akademii Nauk SSSR, Seriya Khimicheskaya; nb. 10; (1981); p. 2315 - 2320, View in Reaxys
66
1.3
Belcher et al.; Journal of Chemical and Engineering Data; vol. 20; (1975); p. 206, View in Reaxys
95 - 97
9
Novak et al.; Collection of Czechoslovak Chemical Communications; vol. 22; (1957); p. 1836,1845, View in Reaxys
105 - 106
12
Cagniant; Bulletin de la Societe Chimique de France; (1949); p. 847,851, View in Reaxys
Refractive Index (3) Refractive Index Wavelength (ReTemperature (Refractive Index) [nm] fractive Index) [°C]
References
1.5325
589
23
Bunnett; Gloor; Heterocycles; vol. 5; (1976); p. 377,395, View in Reaxys
1.5349
589
20
Belcher et al.; Journal of Chemical and Engineering Data; vol. 20; (1975); p. 206, View in Reaxys
1.5366
589
13.5
Cagniant; Bulletin de la Societe Chimique de France; (1949); p. 847,851, View in Reaxys
Density (2) 1 of 2
Density [g·cm-3]
1.129
Measurement Temperature 20 [°C] Belcher et al.; Journal of Chemical and Engineering Data; vol. 20; (1975); p. 206, View in Reaxys 2 of 2
Density [g·cm-3]
1.13
Reference Temperature [°C]
4
Measurement Temperature 19 [°C] Cagniant; Bulletin de la Societe Chimique de France; (1949); p. 847,851, View in Reaxys Crystal Property Description (1) Colour & Other Location Properties colourless
References
supporting informa- Zhang, Xiao-Ru; Zhou, Su-Lan; Yuan, Yi; Du, Wei; Chen, Ying-Chun; Synlett; vol. 28; nb. tion 14; (2017); p. 1771 - 1774, View in Reaxys
Further Information (1) Description (FurReferences ther Information) Further information Saari; Williams; Britcher; Wolf; Kuehl Jr.; Journal of medicinal chemistry; vol. 10; nb. 6; (1967); p. 1008 - 1014, View in Reaxys NMR Spectroscopy (6) 1 of 6
Description (NMR Spectroscopy)
Chemical shifts
Nucleus (NMR Spectroscopy)
1H
Solvents (NMR Spectroscopy)
chloroform-d1
Frequency (NMR Spectro- 600 scopy) [MHz] Location
supporting information
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Labes, Ricardo; Battilocchio, Claudio; Mateos, Carlos; Cumming, Graham R.; De Frutos, Oscar; Rincón, Juan A.; Binder, Kellie; Ley, Steven V.; Organic Process Research and Development; vol. 21; nb. 9; (2017); p. 1419 - 1422, View in Reaxys 2 of 6
Description (NMR Spectroscopy)
Chemical shifts; Spectrum
Nucleus (NMR Spectroscopy)
1H
Location
supporting information
Ge, Jing-Jie; Yao, Chuan-Zhi; Wang, Mei-Mei; Zheng, Hong-Xing; Kang, Yan-Biao; Li, Yadong; Organic Letters; vol. 18; nb. 2; (2016); p. 228 - 231, View in Reaxys 3 of 6
Description (NMR Spectroscopy)
Chemical shifts
Nucleus (NMR Spectroscopy)
1H
Solvents (NMR Spectroscopy)
chloroform-d1
Frequency (NMR Spectro- 400 scopy) [MHz] Location
supporting information
Li, Jun-Long; Yue, Cai-Zhen; Chen, Peng-Qiao; Xiao, You-Cai; Chen, Ying-Chun; Angewandte Chemie - International Edition; vol. 53; nb. 21; (2014); p. 5449 - 5452; Angew. Chem.; vol. 126; nb. 21; (2014); p. 5553 - 5556,4, View in Reaxys 4 of 6
Description (NMR Spectroscopy)
Chemical shifts
Nucleus (NMR Spectroscopy)
1H
Solvents (NMR Spectroscopy)
CDCl3
Brine; Boldt; Huang; Sawyer; Carroll; Journal of Heterocyclic Chemistry; vol. 26; nb. 3; (1989); p. 677 - 686, View in Reaxys; Kumamoto, Takanobu; Hosoya, Kumiko; Kanzaki, Satoshi; Masuko, Kazuhiro; Watanabe, Mikio; Shirai, Kozo; Bulletin of the Chemical Society of Japan; vol. 59; nb. 10; (1986); p. 3097 - 3102, View in Reaxys; Kosugi; Miyajima; Nakanishi; Sano; Migita; Bulletin of the Chemical Society of Japan; vol. 62; nb. 10; (1989); p. 3383 - 3385, View in Reaxys 5 of 6
Description (NMR Spectroscopy)
Chemical shifts
Nucleus (NMR Spectroscopy)
1H
Solvents (NMR Spectroscopy)
CCl4
Tamura, Yasumitsu; Choi, Hong Dae; Mizutani, Masako; Ueda, Yuko; Ishibashi, Hiroyuki; Chemical and Pharmaceutical Bulletin; vol. 30; nb. 10; (1982); p. 3574 - 3579, View in Reaxys 6 of 6
Description (NMR Spectroscopy)
NMR
Comment (NMR Spectroscopy)
1H
Min et al.; Bulletin of the Academy of Sciences of the USSR, Division of Chemical Science (English Translation); vol. 28; (1979); p. 2114; Izvestiya Akademii Nauk SSSR, Seriya Khimicheskaya; vol. 28; (1979); p. 2292, View in Reaxys IR Spectroscopy (6) 1 of 6
Description (IR Spectroscopy)
Bands
Solvent (IR Spectroscopy)
CH2Cl2
Comment (IR Spectroscopy)
1730 cm**(-1)
Brine; Boldt; Huang; Sawyer; Carroll; Journal of Heterocyclic Chemistry; vol. 26; nb. 3; (1989); p. 677 - 686, View in Reaxys
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2 of 6
Description (IR Spectroscopy)
Bands
Solvent (IR Spectroscopy)
neat (no solvent)
Comment (IR Spectroscopy)
1710 cm**(-1)
Kosugi; Miyajima; Nakanishi; Sano; Migita; Bulletin of the Chemical Society of Japan; vol. 62; nb. 10; (1989); p. 3383 3385, View in Reaxys 3 of 6
Description (IR Spectroscopy)
Bands
Solvent (IR Spectroscopy)
NaCl
Comment (IR Spectroscopy)
1700 cm**(-1)
Kumamoto, Takanobu; Hosoya, Kumiko; Kanzaki, Satoshi; Masuko, Kazuhiro; Watanabe, Mikio; Shirai, Kozo; Bulletin of the Chemical Society of Japan; vol. 59; nb. 10; (1986); p. 3097 - 3102, View in Reaxys 4 of 6
Description (IR Spectroscopy)
Bands
Comment (IR Spectroscopy)
1665 - 940 cm**(-1)
Singh, B.; Singh, R. N.; Aggarwal, R. C.; Indian Journal of Chemistry, Section A: Inorganic, Physical, Theoretical & Analytical; vol. 23; nb. 6; (1984); p. 480 - 483, View in Reaxys 5 of 6
Description (IR Spectroscopy)
Bands
Solvent (IR Spectroscopy)
CHCl3
Comment (IR Spectroscopy)
1705 cm**(-1)
Tamura, Yasumitsu; Choi, Hong Dae; Mizutani, Masako; Ueda, Yuko; Ishibashi, Hiroyuki; Chemical and Pharmaceutical Bulletin; vol. 30; nb. 10; (1982); p. 3574 - 3579, View in Reaxys 6 of 6
Description (IR Spectroscopy)
IR
Bunnett; Gloor; Heterocycles; vol. 5; (1976); p. 377,395, View in Reaxys; Min et al.; Bulletin of the Academy of Sciences of the USSR, Division of Chemical Science (English Translation); vol. 28; (1979); p. 2114; Izvestiya Akademii Nauk SSSR, Seriya Khimicheskaya; vol. 28; (1979); p. 2292, View in Reaxys Mass Spectrometry (1) References Bunnett; Gloor; Heterocycles; vol. 5; (1976); p. 377,395, View in Reaxys
Copyright © 2018 Reed Elsevier Properties SA. All rights reserved. Authorized use only. Reaxys® and the Reaxys® trademark are owned and protected by Reed Elsevier Properties SA and used under license.
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