bis(2H5)phenylmethanol

• ChemBase ID: 161222
• 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: bis(^2H₅)phenylmethanol
• IUPAC Traditional name: bis(^2H₅)phenylmethanol
• Synonyms: α-Phenylbenzenemethanol-d10; Benzhydryl Alcohol-d10; Benzohydrol-d10; Diphenylcarbinol-d10; Diphenylmethanol; -d10 Diphenylmethyl Alcohol-d10; Hydroxydiphenylmethane-d10; NSC 32150-d10; α-Phenylbenzyl Alcohol-d10; Benzhydrol-d10

Database IDs

• PubChem SID: 162255357
• PubChem CID: 71313680

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: 22.472504 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ethyl Acetate; Methanol,
• Apperance: White Solid

DETAILS

Toronto Research Chemicals - B193802

Intermediate in the preparation of labelled Modafinil (M482500).

REFERENCES

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