dimethyl benzoylphosphonate

• ChemBase ID: 74989
• Molecular Formular: C9H11O4P
• Molecular Mass: 214.155001
• Monoisotopic Mass: 214.03949546
• SMILES: P(=O)(OC)(OC)C(=O)c1ccccc1
• Canonical SMILES: COP(=O)(C(=O)c1ccccc1)OC
• InChI: InChI=1S/C9H11O4P/c1-12-14(11,13-2)9(10)8-6-4-3-5-7-8/h3-7H,1-2H3
• InChIKey: TWNVJLOWMINFMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: dimethyl benzoylphosphonate
• IUPAC Traditional name: dimethyl benzoylphosphonate
• Synonyms: Dimethyl(phenyloxomethyl)phosphonate

Database IDs

• MDL Number: MFCD00204367
• PubChem SID: 162039907
• PubChem CID: 256107

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.4703065
• LogD (pH = 7.4): 1.4703065
• Log P: 1.4703065
• Molar Refractivity: 51.8537 cm^3
• Polarizability: 20.62729 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true