1-[bis(4-chlorophenyl)phosphoroso]-4-chlorobenzene

• ChemBase ID: 83019
• Molecular Formular: C18H12Cl3OP
• Molecular Mass: 381.620041
• Monoisotopic Mass: 379.96913467
• SMILES: P(=O)(c1ccc(cc1)Cl)(c1ccc(cc1)Cl)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)P(=O)(c1ccc(cc1)Cl)c1ccc(cc1)Cl
• InChI: InChI=1S/C18H12Cl3OP/c19-13-1-7-16(8-2-13)23(22,17-9-3-14(20)4-10-17)18-11-5-15(21)6-12-18/h1-12H
• InChIKey: GJBIMMKVOGMMLP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[bis(4-chlorophenyl)phosphoroso]-4-chlorobenzene
• IUPAC Traditional name: 1-[bis(4-chlorophenyl)phosphoroso]-4-chlorobenzene
• Synonyms: Tris(4-chlorophenyl)phosphine oxide

Database IDs

• MDL Number: MFCD00045205
• PubChem SID: 162070138
• PubChem CID: 94943

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 6.3092
• LogD (pH = 7.4): 6.3092
• Log P: 6.3092
• Molar Refractivity: 97.4802 cm^3
• Polarizability: 38.520927 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false