AG00364R

42287-97-8 | 3-Cyanobenzenepropanoic acid

AG00364R

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CAS Number	42287-97-8
Catalog Number	AG00364R(AGN-PC-00O8Y5)
Chemical Name	3-Cyanobenzenepropanoic acid
IUPAC Name	3-(3-cyanophenyl)propanoic acid
InChI	InChI=1S/C10H9NO2/c11-7-9-3-1-2-8(6-9)4-5-10(12)13/h1-3,6H,4-5H2,(H,12,13)
InChI Key	GZVGDSHPRRFWFQ-UHFFFAOYSA-N
MDL Number	MFCD08061831
Molecular Formula	C10H9NO2
Molecular Weight	175.1840
SMILES	C(#N)C=1C=C(C=CC1)CCC(=O)O
Synonyms	3-Cyanobenzenepropanoic acid, 42287-97-8, 3-CYANO-BENZENEPROPANOIC ACID, 3-(3-cyanophenyl)propanoic acid, 3-CYANO-BENZENEPROPANOICACID, BENZENEPROPANOIC ACID, 3-CYANO-, 3-cyanobenzenepropanoicacid, SCHEMBL3491515, 3-(3-cyanophenyl)propionic acid, GZVGDSHPRRFWFQ-UHFFFAOYSA-N, KS-00000NL9, ZINC34170981, AKOS005217767, MB05208, AK-46076, AS-30152, 3-(3-CYANO-PHENYL)-PROPIONIC ACID, AB0000952, ST2405041, TC-066385, 4CH-003876, FT-0084133, FT-0656199, W6215, S-1081, 287C978, C10H9NO2, ACN-031420, AJ-87288, BC687787, I14-5431,

Complexity	228
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Exact Mass	175.063329g/mol
Formal Charge	0
Heavy Atom Count	13
Hydrogen Bond Acceptor Count	3
Hydrogen Bond Donor Count	1
Isotope Atom Count	0
Molecular Weight	175.18g/mol
Monoisotopic Mass	175.063329g/mol
Rotatable Bond Count	3
Topological Polar Surface Area	61.1Ų
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	1.4

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class
Hazard statements	H302-H315-H319-H332-H335
Packing Group
Precautionary statements	P280-P305+P351+P338-P310
UN Code

Certificate of Analysis

Lot Number