AG00CIXR

34545-20-5 | 3-bromo-4-methyl-5-nitro-benzoic acid

AG00CIXR

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CAS Number	34545-20-5
Catalog Number	AG00CIXR(AGN-PC-0WA887)
Chemical Name	3-bromo-4-methyl-5-nitro-benzoic acid
IUPAC Name	3-bromo-4-methyl-5-nitrobenzoic acid
InChI	InChI=1S/C8H6BrNO4/c1-4-6(9)2-5(8(11)12)3-7(4)10(13)14/h2-3H,1H3,(H,11,12)
InChI Key	JEOLKHVBUQVYCK-UHFFFAOYSA-N
MDL Number	MFCD02041260
Molecular Formula	C8H6BrNO4
Molecular Weight	260.0415
SMILES	O=C(O)C1=CC([N+]([O-])=O)=C(C)C(Br)=C1
Synonyms	3-bromo-4-methyl-5-nitrobenzoic acid, 34545-20-5, 3-bromo-4-methyl-5-nitro-benzoic Acid, 34345-20-5, Benzoic acid, 3-bromo-4-methyl-5-nitro-, AC1MZOY5, SCHEMBL2894998, CTK1C0959, KS-00000NIJ, JEOLKHVBUQVYCK-UHFFFAOYSA-N, ALBB-023168, ZINC2576238, MFCD02041260, 5-bromo-4-methyl-3-nitrobenzoic acid, AKOS003260945, CB-4051, DS-6781, MCULE-7325587431, QC-2678, AJ-42508, AK139836, ST018692, AB0095327, DB-069022, 4CH-003469, CS-0061180, FT-0686830, L-1063, 3-bromo-4-methyl-5-nitro-benzoicacid, CID3904035, 3-Bromo-4-methyl-5-nitro-benzoic acid, 98% - 1G 1g, tert-Butyl azetidin-3-ylmethyl(methyl)carbamate hydrochloride, 1170019-97-2,

Complexity	252
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Exact Mass	258.948g/mol
Formal Charge	0
Heavy Atom Count	14
Hydrogen Bond Acceptor Count	4
Hydrogen Bond Donor Count	1
Isotope Atom Count	0
Molecular Weight	260.043g/mol
Monoisotopic Mass	258.948g/mol
Rotatable Bond Count	1
Topological Polar Surface Area	83.1A^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-H315-H319-H335
Packing Group
Precautionary statements	P261-P305+P351+P338
UN Code

Certificate of Analysis

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