AG00174B

1223434-15-8 | Benzoic acid, 4-bromo-2-cyano-, methyl ester

AG00174B

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CAS Number	1223434-15-8
Catalog Number	AG00174B(AGN-PC-0WAMH0)
Chemical Name	Benzoic acid, 4-bromo-2-cyano-, methyl ester
IUPAC Name	methyl 4-bromo-2-cyanobenzoate
InChI	InChI=1S/C9H6BrNO2/c1-13-9(12)8-3-2-7(10)4-6(8)5-11/h2-4H,1H3
InChI Key	APAVVMSHHACFQV-UHFFFAOYSA-N
MDL Number	MFCD18398741
Molecular Formula	C9H6BrNO2
Molecular Weight	240.0534
SMILES	O=C(OC)C1=CC=C(Br)C=C1C#N
Synonyms	METHYL 4-BROMO-2-CYANOBENZOATE, 1223434-15-8, AMBZ0041, SCHEMBL2365731, KS-00000TGD, APAVVMSHHACFQV-UHFFFAOYSA-N, MFCD18398741, ZINC91304642, AKOS027196646, AK204322, AM805690, DA-14172, DS-10359, FT-0734488, Benzoic acid, 4-bromo-2-cyano-, methyl ester, Z2235330320, ACN-046256, 4-Bromo-2-cyano-benzoic acid methyl ester,

Complexity	245
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Exact Mass	238.958g/mol
Formal Charge	0
Heavy Atom Count	13
Hydrogen Bond Acceptor Count	3
Hydrogen Bond Donor Count	0
Isotope Atom Count	0
Molecular Weight	240.056g/mol
Monoisotopic Mass	238.958g/mol
Rotatable Bond Count	2
Topological Polar Surface Area	50.1A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	2.2

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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