AG000CPJ

116529-61-4 | Benzoic acid, 3-bromo-2-nitro-

AG000CPJ

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CAS Number	116529-61-4
Catalog Number	AG000CPJ(AGN-PC-0JO13A)
Chemical Name	Benzoic acid, 3-bromo-2-nitro-
IUPAC Name	3-bromo-2-nitrobenzoic acid
InChI	InChI=1S/C7H4BrNO4/c8-5-3-1-2-4(7(10)11)6(5)9(12)13/h1-3H,(H,10,11)
InChI Key	JAURIZJCCFDGDI-UHFFFAOYSA-N
MDL Number	MFCD10700064
Molecular Formula	C7H4BrNO4
Molecular Weight	246.0150
NSC Number	108607
SMILES	O=C(O)C1=CC=CC(Br)=C1[N+]([O-])=O
Synonyms	3-bromo-2-nitrobenzoic acid, 116529-61-4, 3-Bromo-2-nitro-benzoic acid, Benzoic acid, 3-bromo-2-nitro-, AO-801/11702870, 2-Nitro-3-bromobenzoic acid, NSC108607, AC1L6K8P, AC1Q5AD5, SCHEMBL1161724, CTK4A9840, DTXSID30296272, KS-00000RV6, ZINC1700833, CL8995, CN-599, MFCD10700064, AKOS015996106, AKOS022173461, DS-7310, FCH1401157, NSC-108607, AJ-30486, AK141773, AX8281914, CS-0060302, AR-1F2214, CID268425, 3-Bromo-2-nitro-benzoic acid, 98% - 1G 1g, 116-78-9,

Complexity	227
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Exact Mass	244.932g/mol
Formal Charge	0
Heavy Atom Count	13
Hydrogen Bond Acceptor Count	4
Hydrogen Bond Donor Count	1
Isotope Atom Count	0
Molecular Weight	246.016g/mol
Monoisotopic Mass	244.932g/mol
Rotatable Bond Count	1
Topological Polar Surface Area	83.1A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	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

Lot Number