dimethyl (2-oxo-4-phenylbutyl)phosphonate

• ChemBase ID: 74986
• Molecular Formular: C12H17O4P
• Molecular Mass: 256.234741
• Monoisotopic Mass: 256.08644565
• SMILES: P(=O)(OC)(OC)CC(=O)CCc1ccccc1
• Canonical SMILES: COP(=O)(CC(=O)CCc1ccccc1)OC
• InChI: InChI=1S/C12H17O4P/c1-15-17(14,16-2)10-12(13)9-8-11-6-4-3-5-7-11/h3-7H,8-10H2,1-2H3
• InChIKey: ONYIBVIIOCEBIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: dimethyl (2-oxo-4-phenylbutyl)phosphonate
• IUPAC Traditional name: dimethyl 2-oxo-4-phenylbutylphosphonate
• Synonyms: Dimethyl (2-oxo-4-phenylbutyl)phosphonate

Database IDs

• CAS Number: 41162-19-0
• MDL Number: MFCD02093040
• PubChem SID: 162039904
• PubChem CID: 2733973

CALCULATED PROPERTIES

• Acid pKa: 11.385016
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.1421735
• LogD (pH = 7.4): 2.1421292
• Log P: 2.1421742
• Molar Refractivity: 65.4726 cm^3
• Polarizability: 26.144167 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant