AG003CRA

25697-55-6 | (3-(Trifluoromethyl)phenyl)methanethiol

AG003CRA

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CAS Number	25697-55-6
Catalog Number	AG003CRA(AGN-PC-0JMRV3)
Chemical Name	(3-(Trifluoromethyl)phenyl)methanethiol
IUPAC Name	[3-(trifluoromethyl)phenyl]methanethiol
InChI	InChI=1S/C8H7F3S/c9-8(10,11)7-3-1-2-6(4-7)5-12/h1-4,12H,5H2
InChI Key	CQIQWIMXCPTQPJ-UHFFFAOYSA-N
MDL Number	MFCD00042435
Molecular Formula	C8H7F3S
Molecular Weight	192.2014
SMILES	C(F)(F)(F)c1cc(CS)ccc1
Synonyms	25697-55-6, 3-(Trifluoromethyl)benzyl mercaptan, [3-(Trifluoromethyl)phenyl]methanethiol, (3-(Trifluoromethyl)phenyl)methanethiol, 3-Trifluoromethylbenzyl mercaptan, 3-(trifluoromethyl)phenylmethanethiol, 3-(trifluoromethyl)benzylthiol, m-Trifluoromethylbenzyl mercaptan, 3-(Trifluoromethyl)benzylmercaptan, CQIQWIMXCPTQPJ-UHFFFAOYSA-N, MFCD00042435, [3-(trifluoromethyl)phenyl]methane-1-thiol, ACMC-1CNZU, AC1L3IN5, SCHEMBL2697, 3-Trifluoromethyl benzylthiol, m-trifluoromethylbenzylmercaptan, 3-(trifluoromethyl)benzyl thiol, CTK3J1383, DTXSID60180392, 3-(trifluoromethylbenzyl)mercaptan, 3-trifluoromethylbenzenemethanethiol, KS-00003R8U, ZINC4244652, 8519AD, GEO-02383, SBB091413, 3-(trifluoromethyl)-alpha-toluenethiol, AKOS000163667, MCULE-6011016979, PS-8329, RTR-011689, TRA0045356, (3-trifluoromethyl-phenyl)-methanethiol, Benzenemethanethiol,3-(trifluoromethyl)-, [3-(Trifluoromethyl)phenyl]methanethiol #, DB-046760, TR-011689, FT-0613939, ST50825330, Y-9424, A817980, I01-9892, 3-(Thiomethyl)benzotrifluoride, [3-(Trifluoromethyl)phenyl]methanethiol, C8H7F3S, CID141236,

Complexity	144
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Exact Mass	192.022g/mol
Formal Charge	0
Heavy Atom Count	12
Hydrogen Bond Acceptor Count	4
Hydrogen Bond Donor Count	1
Isotope Atom Count	0
Molecular Weight	192.199g/mol
Monoisotopic Mass	192.022g/mol
Rotatable Bond Count	1
Topological Polar Surface Area	1A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	3.2

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class	6.1
Hazard statements	H302-H312-H315-H319-H331-H335
Packing Group	Ⅲ
Precautionary statements	P261-P280-P304+P340-P305+P351+P338-P405-P501a
UN Code	UN 2810

Certificate of Analysis

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