2-(benzylsulfanyl)ethan-1-ol

• ChemBase ID: 302278
• Molecular Formular: C9H12OS
• Molecular Mass: 168.25598
• Monoisotopic Mass: 168.060886
• SMILES: c1ccc(cc1)CSCCO
• Canonical SMILES: OCCSCc1ccccc1
• InChI: InChI=1S/C9H12OS/c10-6-7-11-8-9-4-2-1-3-5-9/h1-5,10H,6-8H2
• InChIKey: ANMHSIXPUAKNLM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(benzylsulfanyl)ethan-1-ol
• IUPAC Traditional name: 2-(benzylsulfanyl)ethanol
• Synonyms: Benzyl 2-hydroxyethyl sulfide; 2-Hydroxyethyl benzyl sulfide; 2-(Benzylthio)ethanol; 2-(苄基硫代)乙醇

Database IDs

• CAS Number: 26524-88-9
• MDL Number: MFCD00014039
• Beilstein Number: 2356895

CALCULATED PROPERTIES

• Acid pKa: 15.541342
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.8944873
• LogD (pH = 7.4): 1.8944873
• Log P: 1.8944873
• Molar Refractivity: 50.049 cm^3
• Polarizability: 19.542198 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 168-169°C/18mm
• Refractive Index: 1.5760

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319
• GHS Precautionary statements: P280G-P305+P351+P338

Product Information

• Purity: 98%