dimethyl [(4-methoxyphenyl)methyl]phosphonate

• ChemBase ID: 74976
• Molecular Formular: C10H15O4P
• Molecular Mass: 230.197461
• Monoisotopic Mass: 230.07079559
• SMILES: P(=O)(OC)(OC)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CP(=O)(OC)OC
• InChI: InChI=1S/C10H15O4P/c1-12-10-6-4-9(5-7-10)8-15(11,13-2)14-3/h4-7H,8H2,1-3H3
• InChIKey: YDCCGNUMBCREJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: dimethyl [(4-methoxyphenyl)methyl]phosphonate
• IUPAC Traditional name: dimethyl (4-methoxyphenyl)methylphosphonate
• Synonyms: Dimethyl (4-methoxybenzyl)phosphonate

Database IDs

• MDL Number: MFCD03411190
• PubChem SID: 162039894
• PubChem CID: 2773773

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.4440405
• LogD (pH = 7.4): 1.4440405
• Log P: 1.4440405
• Molar Refractivity: 57.3422 cm^3
• Polarizability: 23.073277 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true