(3,4-dimethylphenyl)methanesulfonyl chloride

• ChemBase ID: 31841
• Molecular Formular: C9H11ClO2S
• Molecular Mass: 218.70044
• Monoisotopic Mass: 218.01682827
• SMILES: S(=O)(=O)(Cc1cc(c(cc1)C)C)Cl
• Canonical SMILES: Cc1ccc(cc1C)CS(=O)(=O)Cl
• InChI: InChI=1S/C9H11ClO2S/c1-7-3-4-9(5-8(7)2)6-13(10,11)12/h3-5H,6H2,1-2H3
• InChIKey: TZWXEACSEOFCPJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3,4-dimethylphenyl)methanesulfonyl chloride
• IUPAC Traditional name: (3,4-dimethylphenyl)methanesulfonyl chloride
• Synonyms: (3,4-Dimethyl-phenyl)-methanesulfonyl chloride; (3,4-dimethylphenyl)methanesulfonyl chloride

Database IDs

• CAS Number: 1000350-12-8
• MDL Number: MFCD11052243
• PubChem SID: 160995148
• PubChem CID: 43818994

CALCULATED PROPERTIES

• Acid pKa: 19.48228
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.7085278
• LogD (pH = 7.4): 2.7085278
• Log P: 2.7085278
• Molar Refractivity: 54.922 cm^3
• Polarizability: 21.780298 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 85 - 87°C
• Hydrophobicity(logP): 1.383

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%