ethyl 4,4-difluoro-3-oxobutanoate

• ChemBase ID: 6844
• Molecular Formular: C6H8F2O3
• Molecular Mass: 166.1227264
• Monoisotopic Mass: 166.04415056
• SMILES: C(=O)(CC(=O)C(F)F)OCC
• Canonical SMILES: CCOC(=O)CC(=O)C(F)F
• InChI: InChI=1S/C6H8F2O3/c1-2-11-5(10)3-4(9)6(7)8/h6H,2-3H2,1H3
• InChIKey: CBDPWKVOPADMJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4,4-difluoro-3-oxobutanoate
• IUPAC Traditional name: ethyl 4,4-difluoro-3-oxobutanoate
• Synonyms: Ethyl 4,4-difluoro(acetoacetate); Ethyl 4,4-difluoro-3-oxobutyrate; Ethyl 4,4-difluoro-3-oxobutanoate; Ethyl 4,4-difluoroacetoacetate; ethyl 4,4-difluoro-3-oxobutanoate; Ethyl 4,4-difluoroacetoacetate; 4,4-二氟乙酰乙酸乙酯

Database IDs

• CAS Number: 352-24-9
• EC Number: 206-519-0
• MDL Number: MFCD00039277
• PubChem SID: 160970151
• PubChem CID: 67697

CALCULATED PROPERTIES

• Acid pKa: 8.765622
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.1489822
• LogD (pH = 7.4): 1.130908
• Log P: 0.91588426
• Molar Refractivity: 32.1954 cm^3
• Polarizability: 12.454205 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 162°C
• Density: 1.2418
• Refractive Index: 1.4029; 1.407
• Hydrophobicity(logP): 0.629

Safety Information

• Storage Warning: Flammable/Irritant; IRRITANT, FLAMMABLE
• European Hazard Symbols: Irritant (Xi)
• UN Number: UN1993
• Hazard Class: 3
• Packing Group: III
• Risk Statements: 10-36/38
• Safety Statements: 26-37
• TSCA Listed: false; 是
• GHS Pictograms: GHS02; GHS07
• GHS Hazard statements: H226-H315-H319
• GHS Precautionary statements: P210-P241-P303+P361+P353-P305+P351+P338-P403+P235-P501A

Product Information

• Purity: 95%; 98%