AG000K7Y

1232424-44-0 | Benzoic acid, 4-​bromo-​3-​cyano-​, methyl ester

AG000K7Y

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CAS Number	1232424-44-0
Catalog Number	AG000K7Y(AGN-PC-0WD4CG)
Chemical Name	Benzoic acid, 4-​bromo-​3-​cyano-​, methyl ester
IUPAC Name	methyl 4-bromo-3-cyanobenzoate
InChI	InChI=1S/C9H6BrNO2/c1-13-9(12)6-2-3-8(10)7(4-6)5-11/h2-4H,1H3
InChI Key	OAXDJXKMGGXRNZ-UHFFFAOYSA-N
MDL Number	MFCD18398742
Molecular Formula	C9H6BrNO2
Molecular Weight	240.0534
SMILES	C(=O)(OC)c1cc(C#N)c(cc1)Br
Synonyms	METHYL 4-BROMO-3-CYANOBENZOATE, 1232424-44-0, 4-Bromo-3-Cyanobenzoic Acid Methyl Ester, Benzoic acid, 4-bromo-3-cyano-, methyl ester, AMBZ0040, SCHEMBL2483007, methyl 4-bromo-3-cyano-benzoate, OAXDJXKMGGXRNZ-UHFFFAOYSA-N, CL9177, MFCD18398742, ZINC91304639, AKOS022186249, FCH1372628, KS-000019L6, AM805689, AS-46234, SY123812, AJ-130406, AX8265720, CS-0037572, MFCD18398742 (97+%),

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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