diethyl (2-oxopropyl)phosphonate

• ChemBase ID: 70732
• Molecular Formular: C7H15O4P
• Molecular Mass: 194.165361
• Monoisotopic Mass: 194.07079559
• SMILES: C(C(=O)C)P(=O)(OCC)OCC
• Canonical SMILES: CCOP(=O)(CC(=O)C)OCC
• InChI: InChI=1S/C7H15O4P/c1-4-10-12(9,11-5-2)6-7(3)8/h4-6H2,1-3H3
• InChIKey: RSAFKRSMGOSHRK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: diethyl (2-oxopropyl)phosphonate
• IUPAC Traditional name: diethyl 2-oxopropylphosphonate
• Synonyms: Diethyl (2-oxopropyl)phosphonate; Diethyl(2-oxopropyl)phosphonate; Diethyl (2-oxopropyl)phosphonate; Diethyl (2-oxopropyl)phosphonate; Diethyl acetylmethylphosphonate; （2-氧丙基）膦酸二乙酯; 乙酰基甲基膦酸二乙酯

Database IDs

• CAS Number: 1067-71-6
• MDL Number: MFCD00044728
• PubChem SID: 162036445; 24863071
• PubChem CID: 14028

CALCULATED PROPERTIES

• Molar Refractivity: 45.6469 cm^3
• Polarizability: 18.47013 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 14.910433
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.6153858
• LogD (pH = 7.4): 0.6153857
• Log P: 0.6153858

PROPERTIES

Physical Property

• Boiling Point: 126 °C/9 mmHg(lit.); 129°C/9mm
• Flash Point: >113 °C; >235.4 °F; 113°C(235°F)
• Density: 1.01; 1.01 g/mL at 25 °C(lit.)
• Refractive Index: 1.433; n20/D 1.433(lit.)

Safety Information

• Storage Warning: IRRITANT
• German water hazard class: 3
• TSCA Listed: false; 否
• Personal Protective Equipment: Eyeshields, Gloves

Product Information

• Purity: 95+%; 96%; 97%
• Linear Formula: CH3COCH2P(O)(OC2H5)2

DETAILS

Sigma Aldrich - 370479

Packaging
5, 25 g in glass bottle