[(dibenzylphosphoryl)methyl]benzene

• ChemBase ID: 83006
• Molecular Formular: C21H21OP
• Molecular Mass: 320.364601
• Monoisotopic Mass: 320.13300192
• SMILES: P(=O)(Cc1ccccc1)(Cc1ccccc1)Cc1ccccc1
• Canonical SMILES: O=P(Cc1ccccc1)(Cc1ccccc1)Cc1ccccc1
• InChI: InChI=1S/C21H21OP/c22-23(16-19-10-4-1-5-11-19,17-20-12-6-2-7-13-20)18-21-14-8-3-9-15-21/h1-15H,16-18H2
• InChIKey: RDLZJCXTAYHYHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(dibenzylphosphoryl)methyl]benzene
• IUPAC Traditional name: [(dibenzylphosphoryl)methyl]benzene
• Synonyms: tribenzylphosphine oxide

Database IDs

• CAS Number: 4538-55-0
• MDL Number: MFCD00014438
• PubChem SID: 162070125
• PubChem CID: 99393

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.6336417
• LogD (pH = 7.4): 3.6336417
• Log P: 3.6336417
• Molar Refractivity: 98.0682 cm^3
• Polarizability: 38.38317 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05205862

MP Biomedicals Rare Chemical collection