2-(diphenylphosphoroso)acetic acid

• ChemBase ID: 75015
• Molecular Formular: C14H13O3P
• Molecular Mass: 260.224981
• Monoisotopic Mass: 260.06023091
• SMILES: P(=O)(c1ccccc1)(c1ccccc1)CC(=O)O
• Canonical SMILES: OC(=O)CP(=O)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C14H13O3P/c15-14(16)11-18(17,12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-10H,11H2,(H,15,16)
• InChIKey: DDTNHSJIKJRPTF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(diphenylphosphoroso)acetic acid
• IUPAC Traditional name: (diphenylphosphoroso)acetic acid
• Synonyms: Bisphenyl(carboxymethyl)phosphine oxide; [Bis(phenyl)phosphoryl]acetic acid

Database IDs

• CAS Number: 1831-63-6
• MDL Number: MFCD00204609
• PubChem SID: 162039933
• PubChem CID: 303892

CALCULATED PROPERTIES

• Acid pKa: 4.082807
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.184158
• LogD (pH = 7.4): -0.5459457
• Log P: 2.6153
• Molar Refractivity: 69.3728 cm^3
• Polarizability: 27.530226 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant