(3-chlorophenyl)methanesulfonyl chloride

• ChemBase ID: 18954
• Molecular Formular: C7H6Cl2O2S
• Molecular Mass: 225.09234
• Monoisotopic Mass: 223.94655579
• SMILES: S(=O)(=O)(Cc1cc(Cl)ccc1)Cl
• Canonical SMILES: Clc1cccc(c1)CS(=O)(=O)Cl
• InChI: InChI=1S/C7H6Cl2O2S/c8-7-3-1-2-6(4-7)5-12(9,10)11/h1-4H,5H2
• InChIKey: LXTGNVLBPVVMSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-chlorophenyl)methanesulfonyl chloride
• IUPAC Traditional name: (3-chlorophenyl)methanesulfonyl chloride
• Synonyms: (3-chlorophenyl)methanesulfonyl chloride; (3-Chloro-phenyl)-methanesulfonyl chloride; 3-Chlorophenylmethanesulfonyl chloride; 3-Chloro-alpha-toluenesulfonyl chloride; 3-氯苯基甲烷磺酰氯

Database IDs

• CAS Number: 24974-73-0
• MDL Number: MFCD02683111
• PubChem SID: 160982261
• PubChem CID: 2757802

CALCULATED PROPERTIES

• Acid pKa: 18.538433
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.2857296
• LogD (pH = 7.4): 2.2857296
• Log P: 2.2857296
• Molar Refractivity: 49.6444 cm^3
• Polarizability: 20.206678 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 69-75°C

Safety Information

• Storage Warning: IRRITANT; Moisture Sensitive
• European Hazard Symbols: Corrosive (C)
• UN Number: UN3261
• Hazard Class: 8
• Packing Group: II
• Risk Statements: 34
• Safety Statements: 20-26-36/37/39-45-60
• TSCA Listed: false; 否
• GHS Pictograms: GHS05
• GHS Hazard statements: H314-H318
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A

Product Information

• Purity: 96%; 98%