AG0052MZ

845616-12-8 | 2-Bromo-5-cyanobenzoic acid

AG0052MZ

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CAS Number	845616-12-8
Catalog Number	AG0052MZ(AGN-PC-09OU12)
Chemical Name	2-Bromo-5-cyanobenzoic acid
IUPAC Name	2-bromo-5-cyanobenzoic acid
InChI	InChI=1S/C8H4BrNO2/c9-7-2-1-5(4-10)3-6(7)8(11)12/h1-3H,(H,11,12)
InChI Key	LFMSICZVBGWOIA-UHFFFAOYSA-N
MDL Number	MFCD11847005
Molecular Formula	C8H4BrNO2
Molecular Weight	226.0269
SMILES	OC(=O)C1=C(Br)C=CC(=C1)C#N
Synonyms	2-Bromo-5-cyanobenzoic acid, 845616-12-8, 2-bromo-5-cyano-benzoic acid, Benzoic acid, 2-bromo-5-cyano-, AK100860, SCHEMBL2336830, Benzoicacid, 2-bromo-5-cyano-, 2-bromanyl-5-cyano-benzoic acid, CTK3E6315, KS-00000QVT, DTXSID20693211, LFMSICZVBGWOIA-UHFFFAOYSA-N, 2-BROMO-5-CYANOBENOZIC ACID, ANW-69860, MFCD11847005, ZINC67802548, AKOS016001742, CB-2576, CM12469, CS-W019084, DS-3637, FCH1406388, 2-Bromo-5-cyanobenzoic acid, AldrichCPR, BBV-40282495, OR400316, SC-31706, AJ-117050, AX8241773, TC-158605, 4CH-012241, FT-0711057, ST24022068, X8037, A840847, C8H4BrNO2, 2-Bromo-5-cyanobenzoicacid, (4-METHOXY-BENZYLAMINO)-ACETIC ACID, 20839-78-5,

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
UN Code

Certificate of Analysis

Lot Number