diethyl (3-chloro-2-oxopropyl)phosphonate

• ChemBase ID: 74912
• Molecular Formular: C7H14ClO4P
• Molecular Mass: 228.610421
• Monoisotopic Mass: 228.03182324
• SMILES: P(=O)(OCC)(CC(=O)CCl)OCC
• Canonical SMILES: CCOP(=O)(CC(=O)CCl)OCC
• InChI: InChI=1S/C7H14ClO4P/c1-3-11-13(10,12-4-2)6-7(9)5-8/h3-6H2,1-2H3
• InChIKey: MZMAAXZDJLJCDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: diethyl (3-chloro-2-oxopropyl)phosphonate
• IUPAC Traditional name: diethyl 3-chloro-2-oxopropylphosphonate
• Synonyms: (3-Chloro-2-oxopropyl)phosphoric acid diethyl ester; Diethyl (3-chloro-2-oxopropyl)phosphonate

Database IDs

• CAS Number: 67257-29-8
• MDL Number: MFCD04038926
• PubChem SID: 162039830
• PubChem CID: 2773691

CALCULATED PROPERTIES

• Acid pKa: 10.0391445
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.1925538
• LogD (pH = 7.4): 1.1915723
• Log P: 1.1925663
• Molar Refractivity: 50.4001 cm^3
• Polarizability: 20.388895 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 94-95°C/0.07mm
• Density: 1.219
• Refractive Index: 1.4521

Safety Information

• Storage Warning: Irritant/Keep Cold