diphenyl methylphosphonate

• ChemBase ID: 135467
• Molecular Formular: C13H13O3P
• Molecular Mass: 248.214281
• Monoisotopic Mass: 248.06023091
• SMILES: CP(=O)(Oc1ccccc1)Oc1ccccc1
• Canonical SMILES: CP(=O)(Oc1ccccc1)Oc1ccccc1
• InChI: InChI=1S/C13H13O3P/c1-17(14,15-12-8-4-2-5-9-12)16-13-10-6-3-7-11-13/h2-11H,1H3
• InChIKey: HPUPGAFDTWIMBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: diphenyl methylphosphonate
• IUPAC Traditional name: diphenyl methylphosphonate
• Synonyms: Diphenyl methylphosphonate

Database IDs

• CAS Number: 7526-26-3
• EC Number: 231-388-1
• MDL Number: MFCD00137951
• PubChem SID: 162229741
• PubChem CID: 82027

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.1909888
• LogD (pH = 7.4): 3.1909888
• Log P: 3.1909888
• Molar Refractivity: 65.6978 cm^3
• Polarizability: 26.38001 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 32.5-37.5 °C(lit.)
• Flash Point: 110 °C; 230 °F
• Density: 1.21 g/mL at 25 °C(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)

Product Information

• Purity: 96%
• Linear Formula: CH3P(O)(OC6H5)2

DETAILS

Sigma Aldrich - 524913

Packaging
5 mL in glass bottle