AG002AUI

1975-53-7 | Benzoic acid, 4-cyano-2-methyl-

AG002AUI

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CAS Number	1975-53-7
Catalog Number	AG002AUI(AGN-PC-00GT8N)
Chemical Name	Benzoic acid, 4-cyano-2-methyl-
IUPAC Name	4-cyano-2-methylbenzoic acid
InChI	InChI=1S/C9H7NO2/c1-6-4-7(5-10)2-3-8(6)9(11)12/h2-4H,1H3,(H,11,12)
InChI Key	NIDKGLRXRBFGEN-UHFFFAOYSA-N
MDL Number	MFCD14582960
Molecular Formula	C9H7NO2
Molecular Weight	161.1574
SMILES	O=C(O)C1=CC=C(C#N)C=C1C
Synonyms	4-Cyano-2-methylbenzoic acid, 1975-53-7, Benzoic acid, 4-cyano-2-methyl-, 4-cyano-2-methyl-benzoic Acid, 2-methyl-4-cyanobenzoic acid, 4-Cvano-2-methylbenzoic acid, SCHEMBL289026, DTXSID00473694, NIDKGLRXRBFGEN-UHFFFAOYSA-N, CL9050, MFCD14582960, ZINC36458759, AKOS022174264, MCULE-4657337797, AJ-92941, AK138877, AS-46185, X-1232, Z1492781275, 2,4-DIMETHYLBENZOIC ACID, CID11819339,

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
Hazard statements	H302-H315-H319
Packing Group
Precautionary statements	P261-P305+P351+P338
UN Code

Certificate of Analysis

Lot Number