2-(diphenylphosphanyl)acetic acid

• ChemBase ID: 75014
• Molecular Formular: C14H13O2P
• Molecular Mass: 244.225581
• Monoisotopic Mass: 244.06531629
• SMILES: P(c1ccccc1)(c1ccccc1)CC(=O)O
• Canonical SMILES: OC(=O)CP(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C14H13O2P/c15-14(16)11-17(12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-10H,11H2,(H,15,16)
• InChIKey: GJOGRUGECVQJBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(diphenylphosphanyl)acetic acid
• IUPAC Traditional name: (diphenylphosphanyl)acetic acid
• Synonyms: Carboxymethyldiphenylphosphine

Database IDs

• CAS Number: 3064-56-0
• MDL Number: MFCD00443983
• PubChem SID: 162039932
• PubChem CID: 2773819

CALCULATED PROPERTIES

• Acid pKa: 4.810289
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.1966934
• LogD (pH = 7.4): 0.40971556
• Log P: 2.9667
• Molar Refractivity: 67.9299 cm^3
• Polarizability: 26.83221 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true