methyl 2,2-difluoro-3-oxopentanoate

• ChemBase ID: 12011
• Molecular Formular: C6H8F2O3
• Molecular Mass: 166.1227264
• Monoisotopic Mass: 166.04415056
• SMILES: O=C(C(C(=O)CC)(F)F)OC
• Canonical SMILES: CCC(=O)C(C(=O)OC)(F)F
• InChI: InChI=1S/C6H8F2O3/c1-3-4(9)6(7,8)5(10)11-2/h3H2,1-2H3
• InChIKey: RCFKIGITIBNPQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2,2-difluoro-3-oxopentanoate
• IUPAC Traditional name: methyl 2,2-difluoro-3-oxopentanoate
• Synonyms: Methyl 2,2-difluoro-3-oxopentanoate; Methyl 2,2-difluoropropionylacetate

Database IDs

• CAS Number: 196202-01-4
• MDL Number: MFCD00792443
• PubChem SID: 160975318
• PubChem CID: 2775364

CALCULATED PROPERTIES

• Acid pKa: 15.036284
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.6129466
• LogD (pH = 7.4): 1.6129465
• Log P: 1.6129466
• Molar Refractivity: 32.0537 cm^3
• Polarizability: 12.456683 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 50°C/7mm
• Flash Point: 65°C
• Density: 1.1

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 97%