2-ethoxybenzene-1-sulfonyl chloride

• ChemBase ID: 117991
• Molecular Formular: C8H9ClO3S
• Molecular Mass: 220.67326
• Monoisotopic Mass: 219.99609283
• SMILES: S(=O)(=O)(c1c(OCC)cccc1)Cl
• Canonical SMILES: CCOc1ccccc1S(=O)(=O)Cl
• InChI: InChI=1S/C8H9ClO3S/c1-2-12-7-5-3-4-6-8(7)13(9,10)11/h3-6H,2H2,1H3
• InChIKey: RWURYJNJYODVAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethoxybenzene-1-sulfonyl chloride
• IUPAC Traditional name: 2-ethoxybenzenesulfonyl chloride
• Synonyms: 2-Ethoxybenzenesulfonyl chloride; 2-ethoxybenzenesulfonyl chloride

Database IDs

• CAS Number: 68800-33-9
• MDL Number: MFCD08706420
• PubChem SID: 162089667
• PubChem CID: 18944993

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.1186855
• LogD (pH = 7.4): 2.1186855
• Log P: 2.1186855
• Molar Refractivity: 51.464 cm^3
• Polarizability: 20.784767 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 60-64°C
• Partition Coefficient: 2.351

Safety Information

• Storage Warning: Moisture Sensitive
• European Hazard Symbols: Corrosive (C)
• UN Number: UN3261
• Hazard Class: 8
• Packing Group: II
• Risk Statements: 34
• Safety Statements: 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-P501A

Product Information

• Purity: 95+%; 96%