AG003J1L

58123-69-6 | 3-Bromo-4-cyanobenzoic acid

AG003J1L

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CAS Number	58123-69-6
Catalog Number	AG003J1L(AGN-PC-0WAFIO)
Chemical Name	3-Bromo-4-cyanobenzoic acid
IUPAC Name	3-bromo-4-cyanobenzoic acid
InChI	InChI=1S/C8H4BrNO2/c9-7-3-5(8(11)12)1-2-6(7)4-10/h1-3H,(H,11,12)
InChI Key	WAFUFPLTXVDCNT-UHFFFAOYSA-N
MDL Number	MFCD09261042
Molecular Formula	C8H4BrNO2
Molecular Weight	226.0269
SMILES	OC(=O)C1=CC(Br)=C(C=C1)C#N
Synonyms	3-BROMO-4-CYANOBENZOIC ACID, 58123-69-6, 3-Bromo-4-cyanobenzoicacid, 581213-69-6, SCHEMBL108705, 3-Bromo-4-cyano-benzoic acid, CTK5A7880, WAFUFPLTXVDCNT-UHFFFAOYSA-N, ANW-57147, MFCD09261042, ZINC82046536, AKOS016002669, FCH1391918, RP05382, TRA0070775, 3-Bromo-4-cyanobenzoic acid, AldrichCPR, AS-44764, BBV-40268025, SY022572, AJ-124231, AX8208738, DB-023496, TC-145892, FT-0702780, ST24028435, Y9535, MFCD09261042 (98%), Z-4723, J-511921, 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	1.9

GHS Hazard and Precautionary Statements

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

Certificate of Analysis

Lot Number