(2-methylphenyl)methanesulfonyl chloride

• ChemBase ID: 92507
• Molecular Formular: C8H9ClO2S
• Molecular Mass: 204.67386
• Monoisotopic Mass: 204.00117821
• SMILES: S(=O)(=O)(Cc1c(cccc1)C)Cl
• Canonical SMILES: Cc1ccccc1CS(=O)(=O)Cl
• InChI: InChI=1S/C8H9ClO2S/c1-7-4-2-3-5-8(7)6-12(9,10)11/h2-5H,6H2,1H3
• InChIKey: NDMREUGSHNSYBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-methylphenyl)methanesulfonyl chloride
• IUPAC Traditional name: (2-methylphenyl)methanesulfonyl chloride
• Synonyms: (2-Methylphenyl)methanesulphonyl chloride; 2-Methylbenzylsulphonyl chloride 97%; (2-methylphenyl)methanesulfonyl chloride

Database IDs

• CAS Number: 92614-55-6
• MDL Number: MFCD02683108
• PubChem SID: 162079205
• PubChem CID: 2760661

CALCULATED PROPERTIES

• Acid pKa: 19.205912
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.1951065
• LogD (pH = 7.4): 2.1951065
• Log P: 2.1951065
• Molar Refractivity: 49.8808 cm^3
• Polarizability: 20.023745 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 45 - 47°C; 51.5-53°C
• Hydrophobicity(logP): 0.884

Safety Information

• Storage Warning: Corrosive

Product Information

• Purity: 95%; 97%; 98%