diethyl benzoylphosphonate

• ChemBase ID: 74941
• Molecular Formular: C11H15O4P
• Molecular Mass: 242.208161
• Monoisotopic Mass: 242.07079559
• SMILES: P(=O)(OCC)(OCC)C(=O)c1ccccc1
• Canonical SMILES: CCOP(=O)(C(=O)c1ccccc1)OCC
• InChI: InChI=1S/C11H15O4P/c1-3-14-16(13,15-4-2)11(12)10-8-6-5-7-9-10/h5-9H,3-4H2,1-2H3
• InChIKey: TZAMQIAPGYOUKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: diethyl benzoylphosphonate
• IUPAC Traditional name: diethyl benzoylphosphonate
• Synonyms: Diethyl(phenyloxomethyl)phosphonate; Diethyl benzoylphosphonate; 苯甲酰膦酸二乙酯

Database IDs

• CAS Number: 3277-27-8
• MDL Number: MFCD00015137
• PubChem SID: 162039859; 24868432
• PubChem CID: 220226

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.1698747
• LogD (pH = 7.4): 2.1698747
• Log P: 2.1698747
• Molar Refractivity: 61.3509 cm^3
• Polarizability: 24.284456 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 186 °C(lit.)
• Flash Point: >113 °C; >235.4 °F
• Density: 1.156 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.508(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves

Product Information

• Purity: 97%
• Linear Formula: C6H5COP(O)(OC2H5)2

DETAILS

Sigma Aldrich - 448796

Packaging
1, 10 g in glass bottle