1-chloro-4-methanesulfonyl-2-nitrobenzene

• ChemBase ID: 229233
• Molecular Formular: C7H6ClNO4S
• Molecular Mass: 235.64484
• Monoisotopic Mass: 234.97060636
• SMILES: c1([N+](=O)[O-])cc(S(=O)(=O)C)ccc1Cl
• Canonical SMILES: [O-][N+](=O)c1cc(ccc1Cl)S(=O)(=O)C
• InChI: InChI=1S/C7H6ClNO4S/c1-14(12,13)5-2-3-6(8)7(4-5)9(10)11/h2-4H,1H3
• InChIKey: JAANTSGNTKWLFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chloro-4-methanesulfonyl-2-nitrobenzene
• IUPAC Traditional name: 1-chloro-4-methanesulfonyl-2-nitrobenzene
• Synonyms: 1-Chloro-4-methanesulfonyl-2-nitro-benzene

Database IDs

• CAS Number: 97-07-4
• MDL Number: MFCD00039754
• PubChem SID: 164285143
• PubChem CID: 66796

CALCULATED PROPERTIES

• Acid pKa: 19.670124
• 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: 20.288982 Å^3
• Polar Surface Area: 79.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 121 - 123°C
• Hydrophobicity(logP): 1.071

Product Information

• Purity: 95%