AG0033G7

5537-71-3 | 3-(1-Cyanoethyl)Benzoic Acid

AG0033G7

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CAS Number	5537-71-3
Catalog Number	AG0033G7(AGN-PC-0JM2ZM)
Chemical Name	3-(1-Cyanoethyl)Benzoic Acid
EC Number	226-897-0
IUPAC Name	3-(1-cyanoethyl)benzoic acid
InChI	InChI=1S/C10H9NO2/c1-7(6-11)8-3-2-4-9(5-8)10(12)13/h2-5,7H,1H3,(H,12,13)
InChI Key	IRYIYPWRXROPSX-UHFFFAOYSA-N
MDL Number	MFCD00002520
Molecular Formula	C10H9NO2
Molecular Weight	175.1840
NSC Number	113992
SMILES	N#CC(c1cccc(c1)C(=O)O)C
Synonyms	3-(1-Cyanoethyl)benzoic acid, 5537-71-3, m-(1-Cyanoethyl)benzoic acid, Benzoic acid, 3-(1-cyanoethyl)-, IRYIYPWRXROPSX-UHFFFAOYSA-N, MFCD00002520, AK-32228, Q-200325, EINECS 226-897-0, NSC113992, zlchem 504, AC1Q4QLY, EC 226-897-0, ACMC-1B01Z, 3-(1-Cyanethyl)benzoesaeure, 3-(1-Cyanoethyl)benzoicAcid, 3-(l-cyanoethyl)benzoic acid, 3-(1-Cyanethyl)benzoic acid, SCHEMBL687298, AC1L404C, BEN620, meta-(1-cyanoethyl)benzoic acid, acide 3-(1-cyanoethyl)benzoique, CHEBI:85131, CTK4G8166, KS-00000CTL, 2-(3-carboxyphenyl)propionitrile, ZLC0369, 2-(3-carboxyphenyl)propanenitrile, 3-(1-Cyano-ethyl)-benzoic acid, 2-(3-carboxyphenyl)propiononitrile, Benzoic acid,3-(2-hydroxyethyl)-, alpha-(m-carboxyphenyl)propionitrile, 3-(1-CYANOETHY)BENZOIC ACID, ANW-32301, 3-(1-Cyanoethyl)benzoic acid, 98%, AKOS015889641, 3-[(1RS)-1-Cyanoethyl]benzoic Acid, AC-8142, AN-8317, FCH1119728, FS-3013, NSC-113992, TRA0001762, VZ25902, AC-16249, ACM320730083, BC202319, BR-32228, CC-12129, H219, SC-15491, SY021501, AB0012935, AB1004587, AX8012864, DB-021560, ST2410337, TR-019522, AM20060671, CS-0017851, FT-0613489, M-2712, MFCD00002520 (97+%), C-06009, I01-2751, null, 3- benzoicacid, Ketoprofen imp G, 2-Thenoyltrifluoroacetone, UNII-3PN2M0G40N, 3-(2-Cyanoethyl)benzoic acid, 3PN2M0G40N, C10H9NO2, 3-(1-cyanoethyl) benzoic acid, C10-H9-N-O2, CID98370, AR-1E5883, CC-103, CS-M-56400, CS-O-31568, C2730, 320730-08-3, 56966-74-6,

Complexity	241
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	2
Topological Polar Surface Area	61.1A^2
Undefined Atom Stereocenter Count	1
Undefined Bond Stereocenter Count	0
XLogP3	2.2

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class
Hazard statements	H302-H315-H319-H335
Packing Group
Precautionary statements	P261-P305+P351+P338
UN Code

Certificate of Analysis

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