4-methanesulfonyl-1-methyl-2-nitrobenzene

• ChemBase ID: 294118
• Molecular Formular: C8H9NO4S
• Molecular Mass: 215.22636
• Monoisotopic Mass: 215.02522877
• SMILES: O=[N+](c1cc(S(=O)(=O)C)ccc1C)[O-]
• Canonical SMILES: [O-][N+](=O)c1cc(ccc1C)S(=O)(=O)C
• InChI: InChI=1S/C8H9NO4S/c1-6-3-4-7(14(2,12)13)5-8(6)9(10)11/h3-5H,1-2H3
• InChIKey: OXBDLEXAVKAJFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methanesulfonyl-1-methyl-2-nitrobenzene
• IUPAC Traditional name: 4-methanesulfonyl-1-methyl-2-nitrobenzene
• Synonyms: 1-Methyl-4-(methylsulfonyl)-2-nitrobenzene; 4-Methanesulfonyl-2-nitrotoluene; Methyl 3-nitro-p-tolyl sulfone; 4-Methylsulfonyl-2-nitrotoluene; 4-甲基磺酰-2-硝基甲苯

Database IDs

• CAS Number: 1671-49-4
• EC Number: 430-550-0
• MDL Number: MFCD00047808
• PubChem SID: 180679649
• PubChem CID: 687125

CALCULATED PROPERTIES

• Acid pKa: 19.669659
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.2669599
• LogD (pH = 7.4): 1.2669599
• Log P: 1.2669599
• Molar Refractivity: 51.4233 cm^3
• Polarizability: 20.035967 Å^3
• Polar Surface Area: 77.28 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 119-122°C

Safety Information

• European Hazard Symbols: X
• Risk Statements: 22-43-62-52/53
• Safety Statements: 22-36/37-61
• TSCA Listed: 否
• GHS Pictograms: GHS07; GHS08
• GHS Hazard statements: H361-H302-H317-H402-H412
• GHS Precautionary statements: P261-P280H-P273

Product Information

• Purity: 98%; 99%