2-phenylethane-1-sulfonyl chloride

• ChemBase ID: 31842
• Molecular Formular: C8H9ClO2S
• Molecular Mass: 204.67386
• Monoisotopic Mass: 204.00117821
• SMILES: S(=O)(=O)(Cl)CCc1ccccc1
• Canonical SMILES: ClS(=O)(=O)CCc1ccccc1
• InChI: InChI=1S/C8H9ClO2S/c9-12(10,11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2
• InChIKey: LKFNLHZZPHHFEC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-phenylethane-1-sulfonyl chloride
• IUPAC Traditional name: 2-phenylethanesulfonyl chloride
• Synonyms: 2-Phenyl-ethanesulfonyl chloride; 2-Phenylethanesulfonyl chloride; 2-phenylethanesulfonyl chloride

Database IDs

• CAS Number: 4025-71-2
• MDL Number: MFCD04117454
• PubChem SID: 160995149
• PubChem CID: 2760374

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.9703463
• LogD (pH = 7.4): 1.9703463
• Log P: 1.9703463
• Molar Refractivity: 49.5946 cm^3
• Polarizability: 20.09977 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 30 - 32°C
• Hydrophobicity(logP): 0.764

Safety Information

• Storage Warning: IRRITANT; 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: false; 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%; 98%