(3-methylphenyl)methanesulfonyl chloride

• ChemBase ID: 19082
• Molecular Formular: C8H9ClO2S
• Molecular Mass: 204.67386
• Monoisotopic Mass: 204.00117821
• SMILES: S(=O)(=O)(Cc1cc(ccc1)C)Cl
• Canonical SMILES: Cc1cccc(c1)CS(=O)(=O)Cl
• InChI: InChI=1S/C8H9ClO2S/c1-7-3-2-4-8(5-7)6-12(9,10)11/h2-5H,6H2,1H3
• InChIKey: ICTNKQWSHVQWGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-methylphenyl)methanesulfonyl chloride
• IUPAC Traditional name: (3-methylphenyl)methanesulfonyl chloride
• Synonyms: (3-methylphenyl)methanesulfonyl chloride; m-Tolyl-methanesulfonyl chloride

Database IDs

• CAS Number: 53531-68-3
• MDL Number: MFCD04117457
• PubChem SID: 160982389
• PubChem CID: 2760662

CALCULATED PROPERTIES

• Acid pKa: 19.332785
• 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: 20.023508 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 49 - 51°C
• Partition Coefficient: 2.525
• Hydrophobicity(logP): 0.934

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 97%