diethyl acetylphosphonate

• ChemBase ID: 110254
• Molecular Formular: C6H13O4P
• Molecular Mass: 180.138781
• Monoisotopic Mass: 180.05514553
• SMILES: CCOP(=O)(OCC)C(=O)C
• Canonical SMILES: CCOP(=O)(C(=O)C)OCC
• InChI: InChI=1S/C6H13O4P/c1-4-9-11(8,6(3)7)10-5-2/h4-5H2,1-3H3
• InChIKey: YOHJPFQGGNEGSE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: diethyl acetylphosphonate
• IUPAC Traditional name: diethyl acetylphosphonate
• Synonyms: DIETHYLACETYLPHOSPHONATE

Database IDs

• CAS Number: 919-19-7
• PubChem SID: 162090502
• PubChem CID: 522997

CALCULATED PROPERTIES

• Acid pKa: 18.723524
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.4402452
• LogD (pH = 7.4): 0.4402452
• Log P: 0.4402452
• Molar Refractivity: 40.6804 cm^3
• Polarizability: 16.653336 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05214271

MP Biomedicals Rare Chemical collection