AG00174A

1223434-16-9 | Benzoic acid, 4-bromo-2-cyano-

AG00174A

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CAS Number	1223434-16-9
Catalog Number	AG00174A(AGN-PC-0CF96B)
Chemical Name	Benzoic acid, 4-bromo-2-cyano-
IUPAC Name	4-bromo-2-cyanobenzoic acid
InChI	InChI=1S/C8H4BrNO2/c9-6-1-2-7(8(11)12)5(3-6)4-10/h1-3H,(H,11,12)
InChI Key	NZMVUDLKRUPTEC-UHFFFAOYSA-N
MDL Number	MFCD18390738
Molecular Formula	C8H4BrNO2
Molecular Weight	226.0269
SMILES	O=C(O)C1=CC=C(Br)C=C1C#N
Synonyms	4-Bromo-2-cyanobenzoic acid, 1223434-16-9, SCHEMBL257347, 4-bromo-2-cyano-benzoic acid, Benzoic acid, 4-bromo-2-cyano-, NZMVUDLKRUPTEC-UHFFFAOYSA-N, MFCD18390738, ZINC96304660, AKOS024225069, FCH1369394, AS-46312, BBV-40245501, AJ-138358, AX8288026, Y1248, EN300-129299, Z2235386834, C8H4BrNO2,

Complexity	233
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Exact Mass	224.943g/mol
Formal Charge	0
Heavy Atom Count	12
Hydrogen Bond Acceptor Count	3
Hydrogen Bond Donor Count	1
Isotope Atom Count	0
Molecular Weight	226.029g/mol
Monoisotopic Mass	224.943g/mol
Rotatable Bond Count	1
Topological Polar Surface Area	61.1A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	2.8

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class
Hazard statements	H302-H315-H319-H335
Packing Group
Precautionary statements	P261-P305+P351+P338
Signal Words	warning
UN Code

Certificate of Analysis

Lot Number