[4-(phenylsulfanyl)phenyl]methanol

• ChemBase ID: 176658
• Molecular Formular: C13H12OS
• Molecular Mass: 216.29878
• Monoisotopic Mass: 216.060886
• SMILES: c1(ccc(cc1)CO)Sc1ccccc1
• Canonical SMILES: OCc1ccc(cc1)Sc1ccccc1
• InChI: InChI=1S/C13H12OS/c14-10-11-6-8-13(9-7-11)15-12-4-2-1-3-5-12/h1-9,14H,10H2
• InChIKey: PGOAWMRWDZJQTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(phenylsulfanyl)phenyl]methanol
• IUPAC Traditional name: [4-(phenylsulfanyl)phenyl]methanol
• Synonyms: 4-(Phenylthio)benzenemethanol; NSC 43060; 4-(Phenylthio)benzyl Alcohol; p-(phenylthio)benzyl alcohol

Database IDs

• CAS Number: 6317-56-2
• PubChem SID: 164232568
• PubChem CID: 80593

CALCULATED PROPERTIES

• Acid pKa: 14.96848
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.3946455
• LogD (pH = 7.4): 3.3946455
• Log P: 3.3946455
• Molar Refractivity: 65.558 cm^3
• Polarizability: 25.445045 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol
• Apperance: Pale Beige Solid
• Melting Point: 46-48°C

Safety Information

• Storage Condition: -20°C Freezer

Product Information

• Purity: 97%

DETAILS

Toronto Research Chemicals - P336975

An impurity of Fenticonazole nitrate (F279250), a new potent antimycotic compound.

REFERENCES

• Tajana, A., et al.: Arzneim.-Forsch., 31, 2127 (1981)