AG005ZMN

942598-44-9 | Methyl 3-bromo-4-cyanobenzoate

AG005ZMN

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CAS Number	942598-44-9
Catalog Number	AG005ZMN(AGN-PC-0425H9)
Chemical Name	Methyl 3-bromo-4-cyanobenzoate
IUPAC Name	methyl 3-bromo-4-cyanobenzoate
InChI	InChI=1S/C9H6BrNO2/c1-13-9(12)6-2-3-7(5-11)8(10)4-6/h2-4H,1H3
InChI Key	NPUBMRDPZDMJDK-UHFFFAOYSA-N
MDL Number	MFCD14635858
Molecular Formula	C9H6BrNO2
Molecular Weight	240.0534
SMILES	COC(=O)C1=CC=C(C#N)C(Br)=C1
Synonyms	Methyl 3-bromo-4-cyanobenzoate, 942598-44-9, SCHEMBL2143380, CTK8C3611, DTXSID90633487, NPUBMRDPZDMJDK-UHFFFAOYSA-N, 6096AC, ANW-70318, MFCD14635858, ZINC82046659, FCH1386142, 3-bromo-4-cyano-benzoic acid methylester, AS-44980, 3-Bromo-4-cyano-benzoic acid methyl ester, AJ-124353, AX8241310, TC-159063, FT-0716968, ST24025282, Benzoic acid, 3-bromo-4-cyano-, methyl ester, C9H6BrNO2, Methyl3-bromo-4-cyanobenzoate,

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

Lot Number