AG003JBS

2548-79-0 | 3-Chlorobenzothioamide

AG003JBS

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CAS Number	2548-79-0
Catalog Number	AG003JBS(AGN-PC-0JVOR0)
Chemical Name	3-Chlorobenzothioamide
IUPAC Name	3-chlorobenzenecarbothioamide
InChI	InChI=1S/C7H6ClNS/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,(H2,9,10)
InChI Key	OQEBJXXIPHYYEG-UHFFFAOYSA-N
MDL Number	MFCD00276993
Molecular Formula	C7H6ClNS
Molecular Weight	171.6472
SMILES	ClC=1C=C(C(N)=S)C=CC1
Synonyms	3-Chlorothiobenzamide, 2548-79-0, 3-chlorobenzenecarbothioamide, 3-chloro-thiobenzamide, 3-chlorobenzothioamide, Benzenecarbothioamide, 3-chloro-, 3-chlorobenzene-1-carbothioamide, Benzenecarbothioamide,3-chloro-, MFCD00276993, amino(3-chlorophenyl)methane-1-thione, m-Chlorothiobenzamide, AC1LEJWP, PubChem20134, ACMC-20an5l, AC1Q7EF8, SCHEMBL70253, 3-chlorobenzene carbothioamide, SCHEMBL18380959, CTK4F5897, DTXSID30180162, 3-chlorothiobenzamide, AldrichCPR, OQEBJXXIPHYYEG-UHFFFAOYSA-N, ZINC166071, KS-00000ER4, 8477AD, SBB017686, STL301973, AKOS001052633, AB05898, MCULE-9960905450, PS-4652, TRA0085535, VZ26685, AJ-16464, AM803587, CJ-02306, SC-22727, ZB008577, AB0001400, TC-169680, FT-0615455, ST50827790, K-6684, I01-10026, Z56979368, C7H6ClNS, C7-H6-Cl-N-S, AR-1F2685, CID737238, ZINC00166071, 25648-88-8,

Complexity	138
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Exact Mass	170.991g/mol
Formal Charge	0
Heavy Atom Count	10
Hydrogen Bond Acceptor Count	1
Hydrogen Bond Donor Count	1
Isotope Atom Count	0
Molecular Weight	171.642g/mol
Monoisotopic Mass	170.991g/mol
Rotatable Bond Count	1
Topological Polar Surface Area	58.1A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	2.1

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class	6.1
Hazard statements	H302
Packing Group	Ⅲ
Precautionary statements	P264-P270-P301+P312-P330-P403-P501
UN Code	UN 2811

Certificate of Analysis

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