AG003JC5

1877-72-1 | 3-Cyanobenzoic acid

AG003JC5

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CAS Number	1877-72-1
Catalog Number	AG003JC5(AGN-PC-0JKCJW)
Chemical Name	3-Cyanobenzoic acid
EC Number	217-511-1
IUPAC Name	3-cyanobenzoic acid
InChI	InChI=1S/C8H5NO2/c9-5-6-2-1-3-7(4-6)8(10)11/h1-4H,(H,10,11)
InChI Key	GYLKKXHEIIFTJH-UHFFFAOYSA-N
MDL Number	MFCD00002486
Molecular Formula	C8H5NO2
Molecular Weight	147.1308
SMILES	O=C(O)C1=CC=CC(C#N)=C1
UNII	D2GC692D78
Synonyms	3-CYANOBENZOIC ACID, 1877-72-1, m-Cyanobenzoic acid, 3-Carboxybenzonitrile, Benzoic acid, 3-cyano-, 3-Cyano-benzoic acid, 3-Cyanobenzoicacid, Benzoic acid, m-cyano-, UNII-D2GC692D78, MFCD00002486, 3-Cyanobenzoic acid, 98%, GYLKKXHEIIFTJH-UHFFFAOYSA-N, D2GC692D78, 3-cyano-benzoicacid, EINECS 217-511-1, m-Carboxybenzonitrile, 3-cyano benzoic acid, Enamine_005492, ACMC-209eq2, Isophthalic acid mononitrile, SCHEMBL60691, KSC179Q0L, CHEMBL66210, AC1L26T0, AC1Q72T7, Jsp003847, CTK0H9805, DTXSID00172074, HMS1409J14, ZINC388362, ACN-S004174, ACT00887, CS-D1397, KS-00000CH0, STR03459, ANW-23352, SBB052736, STL445584, AKOS000120507, AC-7326, AN-9140, CM12613, MCULE-9033602936, RP21124, RTR-008682, TRA0040977, AJ-20577, AK-68392, BC675645, BR-68392, L523, SC-16568, TL806217, TS-01915, AB0014752, AB1000567, DB-044647, ST2417678, TR-008682, FT-0615553, ST50824064, M-3235, 10749-EP2301536A1, 10749-EP2301538A1, 10749-EP2308858A1, 10749-EP2311455A1, 10749-EP2311816A1, 10749-EP2311817A1, 10749-EP2316452A1, 877C721, AE-562/43460675, I01-2750, W-107769, Z56921155, F2191-0030, InChI=1/C8H5NO2/c9-5-6-2-1-3-7(4-6)8(10)11/h1-4H,(H,10,11, C8H5NO2, Benzoic acid, 3-cyano- (9CI), C8-H5-N-O2, CID15875, c0446, 3-Cyanobenzoic acid, 98% - 10G 10g, A4150,

Complexity	203
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Exact Mass	147.032g/mol
Formal Charge	0
Heavy Atom Count	11
Hydrogen Bond Acceptor Count	3
Hydrogen Bond Donor Count	1
Isotope Atom Count	0
Molecular Weight	147.133g/mol
Monoisotopic Mass	147.032g/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	H315-H319-H335
Packing Group
Precautionary statements	P261-P305+P351+P338
UN Code	\N

Certificate of Analysis

Lot Number