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Date
2 substances in Reaxys
2018-05-13 18h:45m:48s (UTC)
O
1. Query
Cl
Search as: As drawn ))
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Reaxys ID 3239435 View in Reaxys
1/2 CAS Registry Number: 69673-92-3 Chemical Name: α-chloro-4-methyl propiophenone; α-chloro-4-methylpropiophenone; 2-chloro-1-(4-methylphenyl)propanone; α-chloro-4methylpropiophenone; 2-chloro-1-(p-tolyl)-1-propanone; 1-p-tolyl-2chloro-1-propanone; 2-chloro-1-p-tolyl-propan-1-one Linear Structure Formula: C10H11ClO Molecular Formula: C10H11ClO Molecular Weight: 182.65 Type of Substance: isocyclic InChI Key: AVMPEHALQVCQQQ-UHFFFAOYSA-N Note:
Cl
O
Substance Label (8) Label References 2i
Jobin-Des Lauriers, Antoine; Legault, Claude Y.; Organic Letters; vol. 18; nb. 1; (2016); p. 108 - 111, View in Reaxys
4
Chavan, Subhash P.; Ravindranathan; Patil, Sachindra S.; Dhondge, Vijay D.; Dantale, Shuhhada W.; Tetrahedron Letters; vol. 37; nb. 15; (1996); p. 2629 - 2630, View in Reaxys
5b
Sonawane, Harikisan; Bellur, Nanjundiah S.; Kulkarni, Dilip G.; Ayyangar, Nagaraj R.; Tetrahedron; vol. 50; nb. 4; (1994); p. 1243 - 1260, View in Reaxys
3 (run 6)
Kim, Yong Hae; Lee, In Sang; Lim, Sang Chul; Chemistry Letters; nb. 7; (1990); p. 1125 - 1128, View in Reaxys
1b
Sonawane, Harikisan R.; Kulkarni, Dilip G.; Ayyangar, Nagaraj R.; Tetrahedron Letters; vol. 31; nb. 51; (1990); p. 7495 - 7496, View in Reaxys
1 R=Me X=Cl
Yamauchi, Takayoshi; Nakao, Kenji; Fujii, Kyoichi; Journal of the Chemical Society, Perkin Transactions 1: Organic and Bio-Organic Chemistry (1972-1999); (1987); p. 1255 - 1258, View in Reaxys
1; R1=CH3, X=Cl
Fujii, Kyoichi; Nakao, Kenji; Yamauchi, Takayoshi; Synthesis; nb. 6; (1983); p. 444 - 445, View in Reaxys
5 (R'=p-Me-Ph R"=CH3)
Kulka, Marshall; Canadian Journal of Chemistry; vol. 59; (1981); p. 1557 - 1559, View in Reaxys
Druglikeness (1) 1 of 1
LogP
2.866
H Bond Donors
0
H Bond Acceptors
1
Rotatable Bonds
2
TPSA
17.07
Lipinski Number
4
Veber Number
2
Melting Point (2) 1 of 2
Melting Point [°C]
46 - 48
Location
supporting information
Mayer; Wimmer; Dillon-Carter; Partilla; Burchardt; Mihovilovic; Baumann; Sitte; British Journal of Pharmacology; (2016); p. 2657 - 2668, View in Reaxys 2 of 2
Melting Point [°C]
50
Dhami et al.; Journal of Scientific and Industrial Research; vol. 18B; (1959); p. 393, View in Reaxys Boiling Point (2) Boiling Point [°C]
Pressure (Boiling Point) [Torr]
References
87 - 89
2-3
Sonawane, Harikisan; Bellur, Nanjundiah S.; Kulkarni, Dilip G.; Ayyangar, Nagaraj R.; Tetrahedron; vol. 50; nb. 4; (1994); p. 1243 - 1260, View in Reaxys
92
2
Yamauchi, Takayoshi; Nakao, Kenji; Fujii, Kyoichi; Journal of the Chemical Society, Perkin Transactions 1: Organic and Bio-Organic Chemistry (1972-1999); (1987); p. 1255 - 1258, View in Reaxys
Chromatographic Data (1)
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Chromatographic data
Location
TLC (Thin layer chromatography)
supporting informa- Jobin-Des Lauriers, Antoine; Legault, Claude Y.; Organic Letters; vol. 18; nb. 1; (2016); p. 108 tion - 111, View in Reaxys
Crystal Property Description (3) Colour & Other Location Properties
References
References
yellow
supporting informa- Jobin-Des Lauriers, Antoine; Legault, Claude Y.; Organic Letters; vol. 18; nb. 1; (2016); p. 108 tion - 111, View in Reaxys
colourless
supporting informa- Mayer; Wimmer; Dillon-Carter; Partilla; Burchardt; Mihovilovic; Baumann; Sitte; British tion Journal of Pharmacology; (2016); p. 2657 - 2668, View in Reaxys
white
Paragraph 0015; 0016
Patent; Chengdu East Power Technology Co., Ltd. Al; Chu, donghong; (5 pag.); CN105481665; (2016); (A) Chinese, View in Reaxys
NMR Spectroscopy (7) 1 of 7
Description (NMR Spectroscopy)
Chemical shifts; Spectrum
Nucleus (NMR Spectroscopy)
1H
Solvents (NMR Spectroscopy)
chloroform-d1
Frequency (NMR Spectro- 300 scopy) [MHz] Location
supporting information
Jobin-Des Lauriers, Antoine; Legault, Claude Y.; Organic Letters; vol. 18; nb. 1; (2016); p. 108 - 111, View in Reaxys 2 of 7
Description (NMR Spectroscopy)
Chemical shifts; Spectrum
Nucleus (NMR Spectroscopy)
13C
Solvents (NMR Spectroscopy)
chloroform-d1
Frequency (NMR Spectro- 75 scopy) [MHz] Location
supporting information
Jobin-Des Lauriers, Antoine; Legault, Claude Y.; Organic Letters; vol. 18; nb. 1; (2016); p. 108 - 111, View in Reaxys 3 of 7
Description (NMR Spectroscopy)
Chemical shifts; Spectrum
Nucleus (NMR Spectroscopy)
1H
Solvents (NMR Spectroscopy)
chloroform-d1
Frequency (NMR Spectro- 400 scopy) [MHz] Location
supporting information
Mayer; Wimmer; Dillon-Carter; Partilla; Burchardt; Mihovilovic; Baumann; Sitte; British Journal of Pharmacology; (2016); p. 2657 - 2668, View in Reaxys 4 of 7
Description (NMR Spectroscopy)
Chemical shifts; Spectrum
Nucleus (NMR Spectroscopy)
13C
Solvents (NMR Spectroscopy)
chloroform-d1
Frequency (NMR Spectro- 100 scopy) [MHz]
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Location
supporting information
Mayer; Wimmer; Dillon-Carter; Partilla; Burchardt; Mihovilovic; Baumann; Sitte; British Journal of Pharmacology; (2016); p. 2657 - 2668, View in Reaxys 5 of 7
Description (NMR Spectroscopy)
Chemical shifts
Nucleus (NMR Spectroscopy)
1H
Sonawane, Harikisan; Bellur, Nanjundiah S.; Kulkarni, Dilip G.; Ayyangar, Nagaraj R.; Tetrahedron; vol. 50; nb. 4; (1994); p. 1243 - 1260, View in Reaxys 6 of 7
Description (NMR Spectroscopy)
Spin-spin coupling constants
Comment (NMR Spectroscopy)
1H-1H
Sonawane, Harikisan; Bellur, Nanjundiah S.; Kulkarni, Dilip G.; Ayyangar, Nagaraj R.; Tetrahedron; vol. 50; nb. 4; (1994); p. 1243 - 1260, View in Reaxys 7 of 7
Description (NMR Spectroscopy)
Chemical shifts
Nucleus (NMR Spectroscopy)
1H
Solvents (NMR Spectroscopy)
CDCl3
Yamauchi, Takayoshi; Nakao, Kenji; Fujii, Kyoichi; Journal of the Chemical Society, Perkin Transactions 1: Organic and Bio-Organic Chemistry (1972-1999); (1987); p. 1255 - 1258, View in Reaxys IR Spectroscopy (2) 1 of 2
Description (IR Spectroscopy)
Bands
Solvent (IR Spectroscopy)
neat (no solvent, solid phase)
Location
supporting information
Jobin-Des Lauriers, Antoine; Legault, Claude Y.; Organic Letters; vol. 18; nb. 1; (2016); p. 108 - 111, View in Reaxys 2 of 2
Description (IR Spectroscopy)
Bands
Solvent (IR Spectroscopy)
neat (no solvent)
Comment (IR Spectroscopy)
1690 - 775 cm**(-1)
Sonawane, Harikisan; Bellur, Nanjundiah S.; Kulkarni, Dilip G.; Ayyangar, Nagaraj R.; Tetrahedron; vol. 50; nb. 4; (1994); p. 1243 - 1260, View in Reaxys Mass Spectrometry (2) Description (Mass Location Spectrometry) high resolution mass spectrometry (HRMS); electrospray ionisation (ESI); time-offlight mass spectra (TOFMS); spectrum
References
supporting informa- Jobin-Des Lauriers, Antoine; Legault, Claude Y.; Organic Letters; vol. 18; nb. 1; (2016); p. 108 tion - 111, View in Reaxys
spectrum
Sonawane, Harikisan; Bellur, Nanjundiah S.; Kulkarni, Dilip G.; Ayyangar, Nagaraj R.; Tetrahedron; vol. 50; nb. 4; (1994); p. 1243 - 1260, View in Reaxys
UV/VIS Spectroscopy (1) 1 of 1
Description (UV/VIS Spectroscopy)
Absorption maxima
Absorption Maxima (UV/ VIS) [nm]
324
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Ext./Abs. Coefficient [l·mol-1cm-1]
86
Sonawane, Harikisan; Bellur, Nanjundiah S.; Kulkarni, Dilip G.; Ayyangar, Nagaraj R.; Tetrahedron; vol. 50; nb. 4; (1994); p. 1243 - 1260, View in Reaxys
Reaxys ID 6683767 View in Reaxys
2/2 Linear Structure Formula: C10H11ClO Molecular Formula: C10H11ClO Molecular Weight: 182.65 Type of Substance: isocyclic InChI Key: AVMPEHALQVCQQQ-QMMMGPOBSA-N Note:
Cl
O
Substance Label (1) Label References (S)-(+)-5b
Sonawane, Harikisan; Bellur, Nanjundiah S.; Kulkarni, Dilip G.; Ayyangar, Nagaraj R.; Tetrahedron; vol. 50; nb. 4; (1994); p. 1243 - 1260, View in Reaxys
Druglikeness (1) 1 of 1
LogP
2.866
H Bond Donors
0
H Bond Acceptors
1
Rotatable Bonds
2
TPSA
17.07
Lipinski Number
4
Veber Number
2
Optical Rotatory Power (1) 1 of 1
Type (Optical Rotatory Power)
[alpha]
Concentration (Optical Rotatory Power)
1.00 g/100ml
Solvent (Optical Rotatory Power)
CHCl3
Optical Rotatory Power [deg]
39.2
Wavelength (Optical Rota- 589 tory Power) [nm] Temperature (Optical Rotatory Power) [°C]
25
Sonawane, Harikisan; Bellur, Nanjundiah S.; Kulkarni, Dilip G.; Ayyangar, Nagaraj R.; Tetrahedron; vol. 50; nb. 4; (1994); p. 1243 - 1260, 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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