AG00D95W

5331-42-0 | 2-Cyano-3-phenylpropionic Acid

AG00D95W

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CAS Number	5331-42-0
Catalog Number	AG00D95W(AGN-PC-0SEXU7)
Chemical Name	2-Cyano-3-phenylpropionic Acid
IUPAC Name	2-cyano-3-phenylpropanoic acid
InChI	InChI=1S/C10H9NO2/c11-7-9(10(12)13)6-8-4-2-1-3-5-8/h1-5,9H,6H2,(H,12,13)
InChI Key	VKFDROJPHCZDTC-UHFFFAOYSA-N
MDL Number	MFCD00205073
Molecular Formula	C10H9NO2
Molecular Weight	175.1840
NSC Number	2286
SMILES	O=C(O)C(C#N)CC1=CC=CC=C1
Synonyms	2-Cyano-3-phenylpropionic acid, 5331-42-0, 2-CYANO-3-PHENYLPROPANOIC ACID, NSC2286, Benzenepropanoic acid, alpha-cyano-, AC1Q4QIS, phenylmethylcyanoacetic acid, alpha-Cyanohydrocinnamic acid, SCHEMBL1344165, Benzenepropanoic acid, a-cyano-, CTK4J7567, 2-Cyano-3-phenyl-propionic acid, DTXSID60277418, VKFDROJPHCZDTC-UHFFFAOYSA-N, AC1L5830, NSC-2286, 5530AJ, MFCD00205073, AKOS006275206, MCULE-2489113249, AK-85671, AS-37457, DA-18010, SY018695, 2-cyano-3-phenylpropionic acid, AldrichCPR, AB0075849, TC-253074, FT-0748864, K-9667, MFCD00205073 (97+%), C10H9NO2, AR-1E0839, CID220055, 2-CYANO-3-PHENYLPROPIONICACID, 58052-51-0,

Complexity	222
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Exact Mass	175.063g/mol
Formal Charge	0
Heavy Atom Count	13
Hydrogen Bond Acceptor Count	3
Hydrogen Bond Donor Count	1
Isotope Atom Count	0
Molecular Weight	175.187g/mol
Monoisotopic Mass	175.063g/mol
Rotatable Bond Count	3
Topological Polar Surface Area	61.1A^2
Undefined Atom Stereocenter Count	1
Undefined Bond Stereocenter Count	0
XLogP3	1.7

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class	6.1
Hazard statements	H302-H312-H319-H332
Packing Group	Ⅲ
Precautionary statements	P280-P305+P351+P338
UN Code	UN 3439

Certificate of Analysis

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