1,2-dichloro-5-methanesulfonyl-4-methyl-3-nitrobenzene

• ChemBase ID: 12284
• Molecular Formular: C8H7Cl2NO4S
• Molecular Mass: 284.11648
• Monoisotopic Mass: 282.94728407
• SMILES: c1(c(c(c(c(c1)S(=O)(=O)C)C)[N+](=O)[O-])Cl)Cl
• Canonical SMILES: [O-][N+](=O)c1c(Cl)c(Cl)cc(c1C)S(=O)(=O)C
• InChI: InChI=1S/C8H7Cl2NO4S/c1-4-6(16(2,14)15)3-5(9)7(10)8(4)11(12)13/h3H,1-2H3
• InChIKey: PNBUHMQSSOVURL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2-dichloro-5-methanesulfonyl-4-methyl-3-nitrobenzene
• IUPAC Traditional name: 1,2-dichloro-5-methanesulfonyl-4-methyl-3-nitrobenzene
• Synonyms: 1,2-Dichloro-4-methyl-5-(methylsulfonyl)-3-nitrobenzene; 1,2-Dichloro-4-methyl-5-(methylsulphonyl)-3-nitrobenzene

Database IDs

• CAS Number: 849035-79-6
• MDL Number: MFCD04037949
• PubChem SID: 160975591
• PubChem CID: 2761077

CALCULATED PROPERTIES

• Acid pKa: 19.670061
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.4750493
• LogD (pH = 7.4): 2.4750493
• Log P: 2.4750493
• Molar Refractivity: 62.0371 cm^3
• Polarizability: 24.035852 Å^3
• Polar Surface Area: 79.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 163-165°C

Safety Information

• Storage Warning: Irritant
• TSCA Listed: false