AG00075E

1022980-69-3 | Benzoic acid, 2-(bromomethyl)-6-cyano-, methyl ester

AG00075E

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CAS Number	1022980-69-3
Catalog Number	AG00075E(AGN-PC-0WD4YJ)
Chemical Name	Benzoic acid, 2-(bromomethyl)-6-cyano-, methyl ester
IUPAC Name	methyl 2-(bromomethyl)-6-cyanobenzoate
InChI	InChI=1S/C10H8BrNO2/c1-14-10(13)9-7(5-11)3-2-4-8(9)6-12/h2-4H,5H2,1H3
InChI Key	MSXPMFZZUHOIIN-UHFFFAOYSA-N
MDL Number	MFCD18398836
Molecular Formula	C10H8BrNO2
Molecular Weight	254.0800
SMILES	O=C(OC)C1=C(C#N)C=CC=C1CBr
Synonyms	Methyl 2-(bromomethyl)-6-cyanobenzoate, 1022980-69-3, methyl 2-bromomethyl-6-cyanobenzoate, SCHEMBL836894, MSXPMFZZUHOIIN-UHFFFAOYSA-N, MFCD18398836, ZINC98177881, FCH1372693, AK147340, AJ-138986, AX8284782, Benzoic acid, 2-(bromomethyl)-6-cyano-, methyl ester,

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
Packing Group
Precautionary statements	P280-P305+P351+P338
UN Code

Certificate of Analysis

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