(4-chlorophenyl)(diphenylphosphoroso)methanol

• ChemBase ID: 80797
• Molecular Formular: C19H16ClO2P
• Molecular Mass: 342.755901
• Monoisotopic Mass: 342.05764406
• SMILES: P(=O)(c1ccccc1)(c1ccccc1)C(c1ccc(cc1)Cl)O
• Canonical SMILES: Clc1ccc(cc1)C(P(=O)(c1ccccc1)c1ccccc1)O
• InChI: InChI=1S/C19H16ClO2P/c20-16-13-11-15(12-14-16)19(21)23(22,17-7-3-1-4-8-17)18-9-5-2-6-10-18/h1-14,19,21H
• InChIKey: SDGVOLSRGYXYSM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-chlorophenyl)(diphenylphosphoroso)methanol
• IUPAC Traditional name: (4-chlorophenyl)(diphenylphosphoroso)methanol
• Synonyms: (4-chlorophenyl)(diphenylphosphoryl)methanol

Database IDs

• MDL Number: MFCD00118008
• PubChem SID: 162067917
• PubChem CID: 2776607

CALCULATED PROPERTIES

• Acid pKa: 12.697435
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.9808
• LogD (pH = 7.4): 4.980798
• Log P: 4.9808
• Molar Refractivity: 93.8289 cm^3
• Polarizability: 37.243195 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true