diethyl (2-chloro-1,1-difluoro-2-oxoethyl)phosphonate

• ChemBase ID: 94898
• Molecular Formular: C6H10ClF2O4P
• Molecular Mass: 250.5647674
• Monoisotopic Mass: 249.99732955
• SMILES: P(=O)(C(C(=O)Cl)(F)F)(OCC)OCC
• Canonical SMILES: CCOP(=O)(C(C(=O)Cl)(F)F)OCC
• InChI: InChI=1S/C6H10ClF2O4P/c1-3-12-14(11,13-4-2)6(8,9)5(7)10/h3-4H2,1-2H3
• InChIKey: ZKYUQNZVQOGWSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: diethyl (2-chloro-1,1-difluoro-2-oxoethyl)phosphonate
• IUPAC Traditional name: diethyl 2-chloro-1,1-difluoro-2-oxoethylphosphonate
• Synonyms: Difluoro(diethoxyphosphinyl)acetyl chloride; (Chlorocarbonyldifluoromethyl)phosphonic acid diethyl ester 97%

Database IDs

• CAS Number: 97480-49-4
• MDL Number: MFCD04116425
• PubChem SID: 162081552
• PubChem CID: 2757431

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.6343336
• LogD (pH = 7.4): 1.6343336
• Log P: 1.6343336
• Molar Refractivity: 46.7224 cm^3
• Polarizability: 18.462599 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Corrosive