(2H5)phenyl(phenyl)methanol

• ChemBase ID: 161223
• Molecular Formular: C13H12O
• Molecular Mass: 184.23378
• Monoisotopic Mass: 184.088815
• SMILES: c1ccc(cc1)C(c1ccccc1)O
• Canonical SMILES: OC(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C13H12O/c14-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10,13-14H
• InChIKey: QILSFLSDHQAZET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (^2H₅)phenyl(phenyl)methanol
• IUPAC Traditional name: (^2H₅)phenyl(phenyl)methanol
• Synonyms: α-Phenylbenzenemethanol-d5; Benzhydryl Alcohol-d5; Benzohydrol-d5; Diphenylcarbinol-d5; Diphenylmethanol-d5; Diphenylmethyl Alcohol-d5; Hydroxydiphenylmethane-d5; NSC 32150-d5; α-Phenylbenzyl Alcohol-d5; Benzhydrol-d5

Database IDs

• CAS Number: 95450-78-5
• PubChem SID: 162255358
• PubChem CID: 25240087

CALCULATED PROPERTIES

• Acid pKa: 13.747925
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.9901361
• LogD (pH = 7.4): 2.9901361
• Log P: 2.9901361
• Molar Refractivity: 57.1567 cm^3
• Polarizability: 22.448614 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - B193803

Intermediate in the preparation of labelled Modafinil (M482500).

REFERENCES

• Kumar, C., et al.: Eur. J. Med. Chem., 44, 1223 (2009)