2-{[(4-chlorophenyl)methyl]sulfanyl}ethan-1-ol

• ChemBase ID: 302179
• Molecular Formular: C9H11ClOS
• Molecular Mass: 202.70104
• Monoisotopic Mass: 202.02191365
• SMILES: c1cc(ccc1CSCCO)Cl
• Canonical SMILES: OCCSCc1ccc(cc1)Cl
• InChI: InChI=1S/C9H11ClOS/c10-9-3-1-8(2-4-9)7-12-6-5-11/h1-4,11H,5-7H2
• InChIKey: DKNBCVYGWWWYEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(4-chlorophenyl)methyl]sulfanyl}ethan-1-ol
• IUPAC Traditional name: 2-{[(4-chlorophenyl)methyl]sulfanyl}ethanol
• Synonyms: 4-Chlorobenzyl 2-hydroxyethyl sulfide; 2-(4-Chlorobenzylthio)ethanol; 2-(4-氯苄基硫代)乙烷

Database IDs

• CAS Number: 71501-40-1
• EC Number: 275-568-8
• MDL Number: MFCD00020614
• Beilstein Number: 8975850

CALCULATED PROPERTIES

• Acid pKa: 15.541342
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.4985318
• LogD (pH = 7.4): 2.4985318
• Log P: 2.4985318
• Molar Refractivity: 54.8538 cm^3
• Polarizability: 21.394049 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 139-140°C/1mm
• Refractive Index: 1.5855

Safety Information

• RTECS: KK1150000
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/38
• Safety Statements: 23-26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319
• GHS Precautionary statements: P280-P305+P351+P338-P302+P352-P321-P362-P332+P313

Product Information

• Purity: 98%