AG001X4S

1671-49-4 | Benzene, 1-methyl-4-(methylsulfonyl)-2-nitro-

AG001X4S

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CAS Number	1671-49-4
Catalog Number	AG001X4S(AGN-PC-0JUY1W)
Chemical Name	Benzene, 1-methyl-4-(methylsulfonyl)-2-nitro-
IUPAC Name	1-methyl-4-methylsulfonyl-2-nitrobenzene
InChI	InChI=1S/C8H9NO4S/c1-6-3-4-7(14(2,12)13)5-8(6)9(10)11/h3-5H,1-2H3
InChI Key	OXBDLEXAVKAJFD-UHFFFAOYSA-N
MDL Number	MFCD00047808
Molecular Formula	C8H9NO4S
Molecular Weight	215.2264
SMILES	O=[N+](C1=CC(S(=O)(C)=O)=CC=C1C)[O-]
Synonyms	1671-49-4, 4-Methylsulfonyl-2-nitrotoluene, 1-methyl-4-(methylsulfonyl)-2-nitrobenzene, 2-Nitro-4-methylsulfonyltoluene, Methyl 3-nitro-p-tolyl sulfone, 4-Methanesulfonyl-2-nitrotoluene, Benzene, 1-methyl-4-(methylsulfonyl)-2-nitro-, MFCD00047808, 4-methanesulfonyl-1-methyl-2-nitrobenzene, 4-Mesyl-2-nitrotoluene, 2-nitro-4-methylsulf, AC1LEJB5, EC 430-550-0, KSC532K5R, SCHEMBL994972, Jsp003375, 4-methy-2-nitrosulfonyl toluene, SCHEMBL17347342, CTK4D2558, ZINC54928, DTXSID30350742, o-nitro-p-methyl sulfonyl toluene, OXBDLEXAVKAJFD-UHFFFAOYSA-N, 4- methylsulfonyl-2-nitritolunen, ACT00686, ALBB-024733, KS-00000XE5, ANW-22260, SBB063271, AKOS001063513, methyl 4-methyl-3-nitrophenyl sulfone, AC-4582, MCULE-3160544123, VZ29435, Methyl(4-methyl-3-nitrophenyl) sulfone, 1-methyl-4-methylsulfonyl-2-nitrobenzene, 5-methylsulfonyl-2-methyl-1-nitrobenzene, AJ-09209, AN-11856, AS-10950, BR-63548, ST002315, ZB001595, 1-methyl-4-methylsulfonyl-2-nitro-benzene, AB0008459, AB1008407, ST2415418, TC-111005, FT-0633749, J3.595.742A, M-2027, 671M494, SR-01000068127, I01-1092, SR-01000068127-1, Z89269473, 4-methy-2-nitrosulfonyl toluene 2-nitro-4-methylsulfonyl toluene, Methyl 3-nitro-p-tolyl sulfone; 4-Methanesulfonyl-2-nitrotoluene, NMST, C8H9NO4S, CID687125, ZINC00054928, A3704,

Complexity	313
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Exact Mass	215.025g/mol
Formal Charge	0
Heavy Atom Count	14
Hydrogen Bond Acceptor Count	4
Hydrogen Bond Donor Count	0
Isotope Atom Count	0
Molecular Weight	215.223g/mol
Monoisotopic Mass	215.025g/mol
Rotatable Bond Count	1
Topological Polar Surface Area	88.3A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	1.7

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class
Hazard statements	H302-H315-H319-H335
Packing Group
Precautionary statements	P233-P260-P261-P264-P270-P271-P280-P301+P312-P302+P352-P304-P304+P340-P305+P351+P338-P312-P321-P330-P332+P313-P337+P313-P340-P362-P403-P403+P233-P405-P501
UN Code	\N

Certificate of Analysis

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