dimethyl phenylphosphonate

• ChemBase ID: 287438
• Molecular Formular: C8H11O3P
• Molecular Mass: 186.144901
• Monoisotopic Mass: 186.04458084
• SMILES: O=P(c1ccccc1)(OC)OC
• Canonical SMILES: COP(=O)(c1ccccc1)OC
• InChI: InChI=1S/C8H11O3P/c1-10-12(9,11-2)8-6-4-3-5-7-8/h3-7H,1-2H3
• InChIKey: OXDOANYFRLHSML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: dimethyl phenylphosphonate
• IUPAC Traditional name: O,O-dimethylphenylphosphonate
• Synonyms: Dimethyl phenylphosphonate

Database IDs

• CAS Number: 2240-41-7
• MDL Number: MFCD00059292
• PubChem SID: 180672969
• PubChem CID: 75234

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.9342
• LogD (pH = 7.4): 1.9342
• Log P: 1.9342
• Molar Refractivity: 46.211 cm^3
• Polarizability: 18.667652 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%