AG003L07

55715-03-2 | 4-(Bromomethyl)-3-nitrobenzoic acid

AG003L07

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CAS Number	55715-03-2
Catalog Number	AG003L07(AGN-PC-0JMMYM)
Chemical Name	4-(Bromomethyl)-3-nitrobenzoic acid
IUPAC Name	4-(bromomethyl)-3-nitrobenzoic acid
InChI	InChI=1S/C8H6BrNO4/c9-4-6-2-1-5(8(11)12)3-7(6)10(13)14/h1-3H,4H2,(H,11,12)
InChI Key	QMAHVAFURJBOFV-UHFFFAOYSA-N
MDL Number	MFCD00216575
Molecular Formula	C8H6BrNO4
Molecular Weight	260.0415
SMILES	O=C(O)C1=CC=C(CBr)C([N+]([O-])=O)=C1
Synonyms	4-bromomethyl-3-nitrobenzoic acid, BNBA, 4-(bromomethyl)-3-nitrobenzoic acid, 55715-03-2, 4-Bromomethyl-3-nitrobenzoic acid, 4-(Bromomethyl)-3-nitrobenzoicacid, Benzoic acid, 4-(bromomethyl)-3-nitro-, 3-nitro-4-bromomethylbenzoic acid, MFCD00216575, BNBA, ACMC-1AUOR, AC1Q1GXO, AC1L30WA, SCHEMBL40979, KSC495I9F, CHEMBL1834878, SCHEMBL13801545, CTK3J5492, ZINC32329, DTXSID30204251, QMAHVAFURJBOFV-UHFFFAOYSA-N, alpha-Bromo-3-nitro-p-toluic acid, 3-nitro-4-bromomethyl benzoic acid, 4-bromomethyl-3-nitro benzoic acid, 4-bromomethyl-3-nitro-benzoic acid, ACT07370, ALBB-014990, KS-00000FG1, 3-nitro-4-(bromomethyl)benzoic acid, ANW-47512, CN-130, SBB003091, ortho-nitro alpha-bromo-p-toluic acid, 4-(bromomethyl)-3-nitro-benzoic acid, AKOS005175066, AC-6543, AN-4692, MCULE-3751091326, RTR-019644, TRA0091491, VZ35293, 4-Bromomethyl-3-nitrobenzoic acid, 97%, AJ-08548, AK-32088, AM808253, BR-32088, EN002457, Q122, ST044493, AB0017414, AB1007660, DB-026191, TR-019644, A8043, EU-0050907, FT-0640332, ST24028794, B42700, M-1507, 715B032, AG-205/15424370, W-203101, C8H6BrNO4, C8-H6-Br-N-O4, |A-Bromo-3-nitro-p-toluic acid, AR-1F6715, CID132386, 4-Chloro-2,6-dimethyl-nicotinic acid, ACN-041801, 4-Bromomethyl-3-nitrobenzoic acid, 97% - 1G 1g, 20782-91-6, 57269-25-7,

Complexity	240
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	2
Topological Polar Surface Area	83.1A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	1.8

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class	8
Hazard statements	H314-H318
Packing Group	Ⅱ
Precautionary statements	P260h-P301+P330+P331-P303+P361+P353-P405-P501a-P280-P305+P351+P338-P310
UN Code	UN 3261

Certificate of Analysis

Lot Number