1-(Methylsulfonyl)-3-nitrobenzene

HCID 76312

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Basic information

CAS: 2976-32-1
Standard SMILES: CS(=O)(=O)c1cccc([N+](=O)[O-])c1
InChIKey: FTJMAAWQEAOBBI-UHFFFAOYSA-N
Molecular formula: C7H7NO4S
Average molar mass: 201.2 g/mol
Monoisotopic mass: 201.0095787

Names & identifiers

Preferred name: 1-(Methylsulfonyl)-3-nitrobenzene
IUPAC: 1-methylsulfonyl-3-nitrobenzene
English name: Methyl 3-nitrophenyl sulfone
Molecular formula: C7H7NO4S
Molecular weight: 201.2

Names & synonyms

1-(methylsulfonyl)-3-nitrobenzene2976-32-1Sulfone, methyl m-nitrophenylDTXSID60183909RefChem:1054708DTXCID501064001-methylsulfonyl-3-nitrobenzeneBenzene, 1-(methylsulfonyl)-3-nitro-MFCD00091590Methyl-m-nitrophenyl sulfoneBRN 20513664-06-00-01681 (Beilstein Handbook Reference)

Show more names

Methyl m-nitrophenyl sulfoneMethyl 3-nitrophenyl sulfone1-(Methylsulfonyl)-3-nitrobenzene - [M93802]

1-methylsulfo1-methylsulfonyl-3-nitrobenzolSCHEMBL4362006SCHEMBL5868210SCHEMBL5899427(3-nitro)phenyl methyl sulphone1-methylsulfonyl-3-nitro-benzeneFTJMAAWQEAOBBI-UHFFFAOYSA-N

Database identifiers

CAS: 2976-32-1
PubChem CID: 76312
DTXSID: DTXSID60183909
Nikkaji: J48.755D

Properties

Computed structural properties

XLogP: 0.5
Topological polar surface area: 88.3 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 4
Rotatable bonds: 1
Heavy atoms: 13
Formal charge: 0
Complexity: 287

Experimental & physicochemical properties

LogP0.5

Physicochemical properties

Melting point: 146 °C · 146 °C
Boiling point: 392.8 · 392.8±34.0 °C(Predicted)
Density: 1.406 · 1.406±0.06 g/cm3(Predicted)
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
Appearance: Brown to khaki Solid
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302
Precautionary statements: 280 · P280-P305+P351+P338
Toxicity: 50 · mouse,LD50,intravenous,180mg/kg (180mg/kg),U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. Vol. NX#01891,

Safety & regulation

Safety data

Toxicity: mouse,LD50,intravenous,180mg/kg (180mg/kg),U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. Vol. NX#01891,
Signal word: Warning
Symbol(GHS): GHS07
Hazard statements: H302
Precautionary statements: P280-P305+P351+P338