ethyl 2-(diphenylphosphanyl)acetate

• ChemBase ID: 75017
• Molecular Formular: C16H17O2P
• Molecular Mass: 272.278741
• Monoisotopic Mass: 272.09661641
• SMILES: P(c1ccccc1)(c1ccccc1)CC(=O)OCC
• Canonical SMILES: CCOC(=O)CP(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C16H17O2P/c1-2-18-16(17)13-19(14-9-5-3-6-10-14)15-11-7-4-8-12-15/h3-12H,2,13H2,1H3
• InChIKey: PSFGJGLKZFVIHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(diphenylphosphanyl)acetate
• IUPAC Traditional name: ethyl 2-(diphenylphosphanyl)acetate
• Synonyms: (Ethoxycarbonylmethyl)diphenylphosphine

Database IDs

• CAS Number: 55552-24-4
• MDL Number: MFCD00426223
• PubChem SID: 162039935
• PubChem CID: 108738

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.3409
• LogD (pH = 7.4): 3.3409
• Log P: 3.3409
• Molar Refractivity: 77.4476 cm^3
• Polarizability: 30.777348 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true