2-chloro-1-methanesulfonyl-4-nitrobenzene

• ChemBase ID: 21993
• Molecular Formular: C7H6ClNO4S
• Molecular Mass: 235.64484
• Monoisotopic Mass: 234.97060636
• SMILES: c1c(c(cc(c1)[N+](=O)[O-])Cl)S(=O)(=O)C
• Canonical SMILES: Clc1cc(ccc1S(=O)(=O)C)[N+](=O)[O-]
• InChI: InChI=1S/C7H6ClNO4S/c1-14(12,13)7-3-2-5(9(10)11)4-6(7)8/h2-4H,1H3
• InChIKey: DMNZSCLCCLDNPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-1-methanesulfonyl-4-nitrobenzene
• IUPAC Traditional name: 2-chloro-1-methanesulfonyl-4-nitrobenzene
• Synonyms: 3-Chloro-4-(methylsulphonyl)nitrobenzene; 3-Chloro-4-(methylsulfonyl)-1-nitrobenzene

Database IDs

• MDL Number: MFCD08692409
• PubChem SID: 160985300
• PubChem CID: 10513938

CALCULATED PROPERTIES

• Acid pKa: 19.573343
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.3575832
• LogD (pH = 7.4): 1.3575832
• Log P: 1.3575832
• Molar Refractivity: 52.1911 cm^3
• Polarizability: 20.281218 Å^3
• Polar Surface Area: 79.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 142-145°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false