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

• ChemBase ID: 44773
• Molecular Formular: C8H9ClOS
• Molecular Mass: 188.67446
• Monoisotopic Mass: 188.00626359
• SMILES: c1(SCCO)ccc(Cl)cc1
• Canonical SMILES: OCCSc1ccc(cc1)Cl
• InChI: InChI=1S/C8H9ClOS/c9-7-1-3-8(4-2-7)11-6-5-10/h1-4,10H,5-6H2
• InChIKey: HHIWVLZQIJUIPJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-chlorophenyl)sulfanyl]ethan-1-ol
• IUPAC Traditional name: 2-[(4-chlorophenyl)sulfanyl]ethanol
• Synonyms: 2-[(4-Chlorophenyl)thio]ethanol; 2-[(4-Chlorophenyl)sulfanyl]-1-ethanol

Database IDs

• CAS Number: 13457-98-2
• MDL Number: MFCD00014037
• PubChem SID: 162049536
• PubChem CID: 83487

CALCULATED PROPERTIES

• Acid pKa: 15.486771
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.2557201
• LogD (pH = 7.4): 2.2557201
• Log P: 2.2557201
• Molar Refractivity: 50.1172 cm^3
• Polarizability: 19.538218 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: Oil

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%