Cas no 85567-44-8 (4-Chloro-N-(2,2,2-trifluoroethyl)-5-sulphamoylanthranilic acid)
85567-44-8 structure
Product Name:4-Chloro-N-(2,2,2-trifluoroethyl)-5-sulphamoylanthranilic acid
CAS No:85567-44-8
MF:C9H8ClF3N2O4S
MW:332.684030532837
CID:990665
Update Time:2023-08-03
4-Chloro-N-(2,2,2-trifluoroethyl)-5-sulphamoylanthranilic acid Chemical and Physical Properties
Names and Identifiers
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- 4-chloro-N-(2,2,2-trifluoroethyl)-5-sulphamoylanthranilic acid
- 4-chloro-5-sulfamoyl-2-(2,2,2-trifluoroethylamino)benzoic acid
- 4-Chloro-N-(2,2,2-trifluoroethyl)-5-sulfamoylanthranilic acid
- 5-(Aminosulfonyl)-4-chloro-2-[(2,2,2-trifluoroethyl)amino]benzoic acid
- 4-Chloro-N-(2,2,2-trifluoroethyl)-5-sulphamoylanthranilic acid
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- Inchi： 1S/C9H8ClF3N2O4S/c10-5-2-6(15-3-9(11,12)13)4(8(16)17)1-7(5)20(14,18)19/h1-2,15H,3H2,(H,16,17)(H2,14,18,19)
- InChI Key： WSMGPMXMHGJUPZ-UHFFFAOYSA-N
- SMILES： ClC1=CC(=C(C(=O)O)C=C1S(N)(=O)=O)NCC(F)(F)F
Computed Properties
- Exact Mass: 331.985
- Monoisotopic Mass: 331.985
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 3
- Hydrogen Bond Acceptor Count: 9
- Heavy Atom Count: 20
- Rotatable Bond Count: 4
- Complexity: 465
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count : 0
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- XLogP3: 2.5
- Topological Polar Surface Area: 118
Experimental Properties
- Density: 1.704
- Boiling Point: 507.7°C at 760 mmHg
- Flash Point: 260.8°C
- Refractive Index: 1.564
4-Chloro-N-(2,2,2-trifluoroethyl)-5-sulphamoylanthranilic acid Related Literature
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Jonas Kind,Lukas Kaltschnee,Martin Leyendecker,Christina M. Thiele Chem. Commun., 2016,52, 12506-12509
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Yiding Jiao,Liqun Kang,Jasper Berry-Gair,Kit McColl,Jianwei Li,Haobo Dong,Hao Jiang,Ryan Wang,Furio Corà,Dan J. L. Brett,Ivan P. Parkin J. Mater. Chem. A, 2020,8, 22075-22082
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Vishwesh Venkatraman,Marco Foscato,Vidar R. Jensen,Bj?rn K?re Alsberg J. Mater. Chem. A, 2015,3, 9851-9860
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Chen Long,Ying Dai,Jianwei Li,Hao Jin Nanoscale, 2020,12, 21124-21130
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