{2-[(4-chlorophenyl)sulfanyl]phenyl}methanol

• ChemBase ID: 39744
• Molecular Formular: C13H11ClOS
• Molecular Mass: 250.74384
• Monoisotopic Mass: 250.02191365
• SMILES: S(c1c(CO)cccc1)c1ccc(Cl)cc1
• Canonical SMILES: OCc1ccccc1Sc1ccc(cc1)Cl
• InChI: InChI=1S/C13H11ClOS/c14-11-5-7-12(8-6-11)16-13-4-2-1-3-10(13)9-15/h1-8,15H,9H2
• InChIKey: CJZVEJNGQHPDBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {2-[(4-chlorophenyl)sulfanyl]phenyl}methanol
• IUPAC Traditional name: {2-[(4-chlorophenyl)sulfanyl]phenyl}methanol
• Synonyms: {2-[(4-Chlorophenyl)sulfanyl]phenyl}methanol

Database IDs

• CAS Number: 13459-59-1
• MDL Number: MFCD04108002
• PubChem SID: 161003051
• PubChem CID: 2763306

CALCULATED PROPERTIES

• Acid pKa: 14.808285
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.9986901
• LogD (pH = 7.4): 3.9986901
• Log P: 3.9986901
• Molar Refractivity: 70.3628 cm^3
• Polarizability: 27.272873 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 34 - 37 °C; 34-37°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%