AG0033ES

110964-79-9 | 4-(Methylsulfonyl)-2-nitrobenzoic acid

AG0033ES

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CAS Number	110964-79-9
Catalog Number	AG0033ES(AGN-PC-0JNHWD)
Chemical Name	4-(Methylsulfonyl)-2-nitrobenzoic acid
EC Number	601-017-1
IUPAC Name	4-methylsulfonyl-2-nitrobenzoic acid
InChI	InChI=1S/C8H7NO6S/c1-16(14,15)5-2-3-6(8(10)11)7(4-5)9(12)13/h2-4H,1H3,(H,10,11)
InChI Key	QNOUABMNRMROSL-UHFFFAOYSA-N
MDL Number	MFCD01941299
Molecular Formula	C8H7NO6S
Molecular Weight	245.2093
SMILES	CS(=O)(=O)C1=CC(=C(C(=O)O)C=C1)[N+](=O)[O-]
Synonyms	110964-79-9, 2-nitro-4-methylsulfonylbenzoic acid, 4-(methylsulfonyl)-2-nitrobenzoic acid, 4-methylsulfonyl-2-nitrobenzoic acid, 4-methylsulphonyl-2-nitrobenzoic acid, Benzoic acid, 4-(methylsulfonyl)-2-nitro-, 2-nitro-4-(methylsulfonyl)benzoic acid, 4-methanesulfonyl-2-nitrobenzoic acid, 4-methanesulfonyl-2-nitro-benzoic acid, 4-(methylsulphonyl)-2-nitrobenzoic acid, o-nitro-p-methylsulfonyl benzoic acid, Benzoicacid, 4-(methylsulfonyl)-2-nitro-, 2-Nitro-4-methylsulfonylbenzoicacid, 4-methylsulfonyl-2-nitro-benzoic Acid, AC1L4ELN, AC1Q6TQZ, ACMC-20a03p, EC 601-017-1, KSC183K4J, SCHEMBL1202449, DTXSID0074639, CTK0I3544, QNOUABMNRMROSL-UHFFFAOYSA-N, ZINC153774, ACT00180, BCP14263, KS-000001OF, ANW-51059, MFCD01941299, SBB066583, 2-nitro-4-methylsulfonyl benzoic acid, AKOS015852491, CS-W001135, MCULE-1691788656, RP28689, RTR-002211, TRA0084226, VZ33524, AC-22490, AJ-13086, AK-32843, AN-33535, AS-13543, BC225616, BR-32843, I636, SY018299, AB1008406, DB-028179, ST2411018, TR-002211, AM20060925, FT-0642713, ST51042149, S-1834, MFCD01941299 (97+%), 964N799, I09-1279, J-002494, J-515829, C8H7NO6S, ACN-S002069, AR-1F7112, CID184292, A2197, 104206-82-8, 12324-82-2,

Complexity	392
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Exact Mass	244.999g/mol
Formal Charge	0
Heavy Atom Count	16
Hydrogen Bond Acceptor Count	6
Hydrogen Bond Donor Count	1
Isotope Atom Count	0
Molecular Weight	245.205g/mol
Monoisotopic Mass	244.999g/mol
Rotatable Bond Count	2
Topological Polar Surface Area	126A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	0.7

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class
Hazard statements	H315-H319-H335
Packing Group
Precautionary statements	P261-P305+P351+P338
UN Code

Certificate of Analysis

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