AG003L8U

73831-13-7 | 4-Cyano-3-methylbenzoic acid

AG003L8U

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CAS Number	73831-13-7
Catalog Number	AG003L8U(AGN-PC-0N163I)
Chemical Name	4-Cyano-3-methylbenzoic acid
IUPAC Name	4-cyano-3-methylbenzoic acid
InChI	InChI=1S/C9H7NO2/c1-6-4-7(9(11)12)2-3-8(6)5-10/h2-4H,1H3,(H,11,12)
InChI Key	LTRYUAZFLOGRLJ-UHFFFAOYSA-N
MDL Number	MFCD14582961
Molecular Formula	C9H7NO2
Molecular Weight	161.1574
SMILES	C(#N)C1=C(C=C(C(=O)O)C=C1)C
Synonyms	4-cyano-3-methylbenzoic acid, 73831-13-7, 4-cyano-3-methyl-benzoic Acid, 4-Cyano-3-methylbenzoicAcid, Benzoic acid, 4-cyano-3-methyl-, PubChem14420, 4Cyano-3methylbenzoic acid, 4-cyano-3methylbenzoic acid, 3-Methyl-4-cyanobenzoic acid, SCHEMBL996704, CTK8B5676, KS-00000CUU, DTXSID50437125, LTRYUAZFLOGRLJ-UHFFFAOYSA-N, ANW-49557, MFCD14582961, ZINC38415921, AKOS015890316, CC-1600, CM12630, CS-W003864, FS-3214, LS00053, QC-9002, TRA0043777, AC-26320, AJ-95274, AK-54802, BR-54802, SC-03598, SY022969, AB0033986, DB-074746, TC-138302, 4CH-010753, FT-0653356, ST24023521, X8066, S-2164, MFCD14582961 (97+%), A837939, I01-6031, C9H7NO2, ACN-045923, CID10241099,

Complexity	228
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Exact Mass	161.048g/mol
Formal Charge	0
Heavy Atom Count	12
Hydrogen Bond Acceptor Count	3
Hydrogen Bond Donor Count	1
Isotope Atom Count	0
Molecular Weight	161.16g/mol
Monoisotopic Mass	161.048g/mol
Rotatable Bond Count	1
Topological Polar Surface Area	61.1A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	1.5

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class	6.1
Hazard statements	H302+H312+H332-H315-H319-H335
Packing Group	Ⅲ
Precautionary statements	P261-P280-P305+P351+P338
UN Code	UN 2811

Certificate of Analysis

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