(2,6-dichlorophenyl)methanesulfonyl chloride

• ChemBase ID: 88917
• Molecular Formular: C7H5Cl3O2S
• Molecular Mass: 259.5374
• Monoisotopic Mass: 257.90758344
• SMILES: S(=O)(=O)(Cc1c(cccc1Cl)Cl)Cl
• Canonical SMILES: Clc1cccc(c1CS(=O)(=O)Cl)Cl
• InChI: InChI=1S/C7H5Cl3O2S/c8-6-2-1-3-7(9)5(6)4-13(10,11)12/h1-3H,4H2
• InChIKey: JAIDEMJIMSTEKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2,6-dichlorophenyl)methanesulfonyl chloride
• IUPAC Traditional name: (2,6-dichlorophenyl)methanesulfonyl chloride
• Synonyms: alpha-(Chlorosulphonyl)-2,6-dichlorotoluene; (2,6-Dichlorophenyl)methanesulphonyl chloride; (2,6-dichlorophenyl)methanesulfonyl chloride

Database IDs

• CAS Number: 85952-31-4
• MDL Number: MFCD11204033
• PubChem SID: 162075813
• PubChem CID: 594465

CALCULATED PROPERTIES

• Acid pKa: 16.851788
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.8897743
• LogD (pH = 7.4): 2.8897743
• Log P: 2.8897743
• Molar Refractivity: 54.4492 cm^3
• Polarizability: 22.178629 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 47-50°C; 70 - 72°C
• Hydrophobicity(logP): 1.861

Safety Information

• Storage Warning: Corrosive/Moisture Sensitive/Store under Argon

Product Information

• Purity: 95%