2-(propylsulfanyl)ethan-1-ol

• ChemBase ID: 302293
• Molecular Formular: C5H12OS
• Molecular Mass: 120.21318
• Monoisotopic Mass: 120.060886
• SMILES: CCCSCCO
• Canonical SMILES: CCCSCCO
• InChI: InChI=1S/C5H12OS/c1-2-4-7-5-3-6/h6H,2-5H2,1H3
• InChIKey: KCWWXXYQPUDKBX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(propylsulfanyl)ethan-1-ol
• IUPAC Traditional name: 2-(propylsulfanyl)ethanol
• Synonyms: 2-Hydroxyethyl n-propyl sulfide; 2-(n-Propylthio)ethanol; 2-正丙硫代乙醇

Database IDs

• CAS Number: 22812-90-4
• EC Number: 245-241-4
• MDL Number: MFCD00014041
• Beilstein Number: 1731984

CALCULATED PROPERTIES

• Acid pKa: 15.547441
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.0493444
• LogD (pH = 7.4): 1.0493444
• Log P: 1.0493444
• Molar Refractivity: 34.709 cm^3
• Polarizability: 13.619132 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 199-200°C
• Flash Point: 98°C(208°F)
• Density: 0.990
• Refractive Index: 1.4815

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: UN1760
• Hazard Class: 8
• Packing Group: III
• Risk Statements: 34
• Safety Statements: 23-26-36/37/39-45
• TSCA Listed: 否
• GHS Pictograms: GHS05
• GHS Hazard statements: H314-H318
• GHS Precautionary statements: P261-P280-P305+P351+P338-P309-P310

Product Information

• Purity: 98%