dimethyl [(3-methylphenyl)methyl]phosphonate

• ChemBase ID: 74982
• Molecular Formular: C10H15O3P
• Molecular Mass: 214.198061
• Monoisotopic Mass: 214.07588097
• SMILES: P(=O)(OC)(OC)Cc1cc(ccc1)C
• Canonical SMILES: COP(=O)(Cc1cccc(c1)C)OC
• InChI: InChI=1S/C10H15O3P/c1-9-5-4-6-10(7-9)8-14(11,12-2)13-3/h4-7H,8H2,1-3H3
• InChIKey: FLXIYHKZQFSPCV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: dimethyl [(3-methylphenyl)methyl]phosphonate
• IUPAC Traditional name: dimethyl (3-methylphenyl)methylphosphonate
• Synonyms: Dimethyl(3-methylbenzyl)phosphonate

Database IDs

• MDL Number: MFCD03411185
• PubChem SID: 162039900
• PubChem CID: 2773781

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.1399314
• LogD (pH = 7.4): 2.1399314
• Log P: 2.1399314
• Molar Refractivity: 55.9202 cm^3
• Polarizability: 22.290611 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true