AG00337S

117738-77-9 | 2-Chloro-4-cyanobenzoic Acid

AG00337S

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CAS Number	117738-77-9
Catalog Number	AG00337S(AGN-PC-0JO9R0)
Chemical Name	2-Chloro-4-cyanobenzoic Acid
IUPAC Name	2-chloro-4-cyanobenzoic acid
InChI	InChI=1S/C8H4ClNO2/c9-7-3-5(4-10)1-2-6(7)8(11)12/h1-3H,(H,11,12)
InChI Key	VTROYYKGGOPEPS-UHFFFAOYSA-N
MDL Number	MFCD11036377
Molecular Formula	C8H4ClNO2
Molecular Weight	181.5759
NSC Number	28694
SMILES	ClC1=C(C(=O)O)C=CC(=C1)C#N
Synonyms	2-chloro-4-cyanobenzoic acid, 117738-77-9, Benzoic acid, 2-chloro-4-cyano-, A1-00571, NSC28694, AC1L5MOK, SCHEMBL508503, Benzoicacid,2-chloro-4-cyano-, CTK7C7505, VTROYYKGGOPEPS-UHFFFAOYSA-N, KS-000004TT, ZINC1646628, 5509AJ, FCH886345, MFCD11036377, NSC-28694, AKOS006306780, DS-9258, TRA0013804, AJ-28699, AK150302, SC-61139, SY021876, AX8268951, TC-307065, CS-0042704, Z-4646, MFCD11036377 (95+%), C8H4ClNO2, CID231894, 141774-70-1,

Complexity	233
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Exact Mass	180.993g/mol
Formal Charge	0
Heavy Atom Count	12
Hydrogen Bond Acceptor Count	3
Hydrogen Bond Donor Count	1
Isotope Atom Count	0
Molecular Weight	181.575g/mol
Monoisotopic Mass	180.993g/mol
Rotatable Bond Count	1
Topological Polar Surface Area	61.1A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	1.9

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class	6.1
Hazard statements	H302-H315-H319-H335
Packing Group	Ⅲ
Precautionary statements	P261-P305+P351+P338
UN Code	UN 2811

Certificate of Analysis

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