AG001V8T

165111-46-6 | Benzoic acid, 2-(bromomethyl)-4-cyano-, methyl ester

AG001V8T

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CAS Number	165111-46-6
Catalog Number	AG001V8T(AGN-PC-041VNR)
Chemical Name	Benzoic acid, 2-(bromomethyl)-4-cyano-, methyl ester
IUPAC Name	methyl 2-(bromomethyl)-4-cyanobenzoate
InChI	InChI=1S/C10H8BrNO2/c1-14-10(13)9-3-2-7(6-12)4-8(9)5-11/h2-4H,5H2,1H3
InChI Key	QMLVCVLSZNSKJM-UHFFFAOYSA-N
MDL Number	MFCD09864855
Molecular Formula	C10H8BrNO2
Molecular Weight	254.0800
SMILES	COC(=O)C1=C(CBr)C=C(C=C1)C#N
Synonyms	Methyl 2-(bromomethyl)-4-cyanobenzoate, 165111-46-6, Methyl 2-bromomethyl-4-cyanobenzoate, AK-80527, 2-Bromomethyl-4-cyano-benzoic acid methyl ester, Benzoic acid, 2-(bromomethyl)-4-cyano-, methyl ester, 2-bromomethyl-4-cyanobenzoic acid methyl ester, SCHEMBL4076913, CTK3J6082, DTXSID50633347, QMLVCVLSZNSKJM-UHFFFAOYSA-N, ACT07400, ZX-AT016791, 8384AA, ANW-68267, CL8532, CM-722, MFCD09864855, ZINC21981680, AKOS015967577, AB53892, FCH1394390, AJ-78888, AS-46044, BC226677, AX8237490, RT-002858, ST2413258, 4CH-016478, X-1354, C10H8BrNO2, Methyl2-(bromomethyl)-4-cyanobenzoate,

Complexity	258
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Exact Mass	252.974g/mol
Formal Charge	0
Heavy Atom Count	14
Hydrogen Bond Acceptor Count	3
Hydrogen Bond Donor Count	0
Isotope Atom Count	0
Molecular Weight	254.083g/mol
Monoisotopic Mass	252.974g/mol
Rotatable Bond Count	3
Topological Polar Surface Area	50.1A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	2.1

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

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