AG0004H1

101420-81-9 | Benzoic acid, 3-bromo-4-nitro-

AG0004H1

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CAS Number	101420-81-9
Catalog Number	AG0004H1(AGN-PC-00UQU1)
Chemical Name	Benzoic acid, 3-bromo-4-nitro-
IUPAC Name	3-bromo-4-nitrobenzoic acid
InChI	InChI=1S/C7H4BrNO4/c8-5-3-4(7(10)11)1-2-6(5)9(12)13/h1-3H,(H,10,11)
InChI Key	KKPPNEJUUOQRLE-UHFFFAOYSA-N
MDL Number	MFCD04117949
Molecular Formula	C7H4BrNO4
Molecular Weight	246.0150
SMILES	O=C(O)C1=CC=C([N+]([O-])=O)C(Br)=C1
Synonyms	3-Bromo-4-nitrobenzoic acid, 101420-81-9, 3-Bromo-4-nitrobenzoicacid, Benzoic acid, 3-bromo-4-nitro-, Benzoic acid,3-bromo-4-nitro-, MFCD04117949, 3-Bromo-4-Nitrobenzoic Acid 97, PubChem16301, ACMC-209x3e, 4-nitro-3-bromobenzoic acid, 3-bromo-4-nitro-benzoic acid, SCHEMBL2722394, CTK3J9780, KS-00000JYA, DTXSID10584745, KKPPNEJUUOQRLE-UHFFFAOYSA-N, ACT07918, ZINC2529198, 3-Bromo-4-nitrobenzoic acid, 97%, ANW-47160, CL8896, SBB063812, AKOS007930294, AM84175, CB-1766, CS-W005429, RP28723, VZ26452, 3-BROMO-4-NITROBENZOIC ACID 97, AJ-38405, AK-25248, AN-34221, BC004094, BR-25248, DS-10690, AB0033971, DB-011145, RT-019589, ST2417536, 4CH-012713, B4786, FT-0647530, X8050, A19526, S-2297, 420B819, I01-2990, J-511943, C7H4BrNO4, ACN-050254,

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	2.5

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class
Hazard statements	H302
Packing Group
Precautionary statements	P280-P305+P351+P338
UN Code

Certificate of Analysis

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