1-(benzenesulfonyl)-2-nitrobenzene

• ChemBase ID: 89463
• Molecular Formular: C12H9NO4S
• Molecular Mass: 263.26916
• Monoisotopic Mass: 263.02522877
• SMILES: S(=O)(=O)(c1c(cccc1)[N+](=O)[O-])c1ccccc1
• Canonical SMILES: [O-][N+](=O)c1ccccc1S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C12H9NO4S/c14-13(15)11-8-4-5-9-12(11)18(16,17)10-6-2-1-3-7-10/h1-9H
• InChIKey: GKNMUCPEXSCGKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(benzenesulfonyl)-2-nitrobenzene
• IUPAC Traditional name: 1-(benzenesulfonyl)-2-nitrobenzene
• Synonyms: 2-Nitrophenyl phenyl sulphone 98%; 2-Nitrophenyl phenyl sulfone; 2-硝基二苯砜

Database IDs

• CAS Number: 31515-43-2
• EC Number: 250-672-6
• MDL Number: MFCD00035921
• PubChem SID: 162076343; 24870548
• PubChem CID: 64984

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.8680646
• LogD (pH = 7.4): 2.8680646
• Log P: 2.8680646
• Molar Refractivity: 66.9149 cm^3
• Polarizability: 26.272684 Å^3
• Polar Surface Area: 79.96 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 145-148 °C(lit.)

Safety Information

• German water hazard class: 3

Product Information

• Purity: 97%
• Linear Formula: O2NC6H4SO2C6H5

DETAILS

Sigma Aldrich - 469009

Packaging
1 g in glass bottle