cyclohexylmethanesulfonyl chloride

• ChemBase ID: 76416
• Molecular Formular: C7H13ClO2S
• Molecular Mass: 196.69492
• Monoisotopic Mass: 196.03247834
• SMILES: S(=O)(=O)(CC1CCCCC1)Cl
• Canonical SMILES: ClS(=O)(=O)CC1CCCCC1
• InChI: InChI=1S/C7H13ClO2S/c8-11(9,10)6-7-4-2-1-3-5-7/h7H,1-6H2
• InChIKey: BNZZPMGQCWZOPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: cyclohexylmethanesulfonyl chloride
• IUPAC Traditional name: cyclohexylmethanesulfonyl chloride
• Synonyms: Cyclohexylmethanesulfonyl chloride; [(Chlorosulphonyl)methyl]cyclohexane; Cyclohexylmethylsulphonyl chloride; cyclohexylmethanesulfonyl chloride

Database IDs

• CAS Number: 4352-30-1
• MDL Number: MFCD03452748
• PubChem SID: 162041321
• PubChem CID: 3871475

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.0714953
• LogD (pH = 7.4): 2.0714953
• Log P: 2.0714953
• Molar Refractivity: 45.972 cm^3
• Polarizability: 19.021513 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 92-95°C/0.5mm
• Refractive Index: 1.492
• Hydrophobicity(logP): 1.317

Safety Information

• Storage Warning: Corrosive/Moisture Sensitive/Store under Argon/Store at -20°C; Moisture Sensitive
• European Hazard Symbols: Corrosive (C)
• UN Number: UN3265
• Hazard Class: 8
• Packing Group: II
• Risk Statements: 34
• Safety Statements: 20-23-26-36/37/39-45-60
• TSCA Listed: 否
• GHS Pictograms: GHS05
• GHS Hazard statements: H314-H318
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501

Product Information

• Purity: 95%