AG003H4F

5597-04-6 | 2-CYANOMETHYLBENZOIC ACID METHYL ESTER

AG003H4F

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CAS Number	5597-04-6
Catalog Number	AG003H4F(AGN-PC-0JTDN7)
Chemical Name	2-CYANOMETHYLBENZOIC ACID METHYL ESTER
IUPAC Name	methyl 2-(cyanomethyl)benzoate
InChI	InChI=1S/C10H9NO2/c1-13-10(12)9-5-3-2-4-8(9)6-7-11/h2-5H,6H2,1H3
InChI Key	CMADSXVGXNLKHA-UHFFFAOYSA-N
MDL Number	MFCD01631304
Molecular Formula	C10H9NO2
Molecular Weight	175.1840
SMILES	C(#N)CC1=C(C(=O)OC)C=CC=C1
Synonyms	methyl 2-cyanomethylbenzoate, Methyl 2-(cyanomethyl)benzoate, 5597-04-6, 2-CYANOMETHYLBENZOIC ACID METHYL ESTER, 55970-40-6, 2-(Cyanomethyl)benzoic Acid Methyl Ester, 2-CyanoMethyl-Benzoic Acid Methyl Ester, Benzoic acid, 2-(cyanomethyl)-, methyl ester, CMADSXVGXNLKHA-UHFFFAOYSA-N, Methyl2-Cyanomethylbenzoate, methyl cyanomethylbenzoate, AC1LBTO7, ACMC-1AK9Q, o-Toluic acid, .alpha.-cyano-, methyl ester, AC1Q43JY, KSC494A9H, SCHEMBL2427784, CTK3J4093, ACT07390, KS-000010QF, ZINC2381659, ANW-13993, CL8537, CM-399, MFCD01631304, AKOS000121429, CS-W017457, AJ-34720, AS-46046, BP-13322, Methyl ester of 2-cyanomethylbenzoic acid, SC-13638, RT-001854, FT-0612113, ST24047640, X-1145, I14-9770, F2189-1045, CID588805, C1552,

Complexity	228
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	0
Isotope Atom Count	0
Molecular Weight	175.187g/mol
Monoisotopic Mass	175.063g/mol
Rotatable Bond Count	3
Topological Polar Surface Area	50.1A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	2

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class	6.1
Hazard statements	H301+H311+H331-H315-H319-H335
Packing Group	Ⅲ
Precautionary statements	P261-P280-P305+P351+P338-P311
UN Code	UN 3439

Certificate of Analysis

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