ethyl 2-(ethoxymethylidene)-4,4-difluoro-3-oxobutanoate

• ChemBase ID: 98472
• Molecular Formular: C9H12F2O4
• Molecular Mass: 222.1859864
• Monoisotopic Mass: 222.0703653
• SMILES: O=C(/C(=C\OCC)/C(=O)OCC)C(F)F
• Canonical SMILES: CCO/C=C(\C(=O)C(F)F)/C(=O)OCC
• InChI: InChI=1S/C9H12F2O4/c1-3-14-5-6(7(12)8(10)11)9(13)15-4-2/h5,8H,3-4H2,1-2H3
• InChIKey: KDVPGBVZKTVEIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(ethoxymethylidene)-4,4-difluoro-3-oxobutanoate
• IUPAC Traditional name: ethyl 2-(ethoxymethylidene)-4,4-difluoro-3-oxobutanoate
• Synonyms: Ethyl 4,4-difluoro-2-(ethoxymethylidene)-3-oxobutanoate; Ethyl 4,4-difluoro-2-(ethoxymethylene)-3-oxobutanoate

Database IDs

• CAS Number: 176969-33-8
• MDL Number: MFCD10567161
• PubChem SID: 162084897
• PubChem CID: 45933673

CALCULATED PROPERTIES

• Acid pKa: 12.066654
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.479748
• LogD (pH = 7.4): 1.4797387
• Log P: 1.4797481
• Molar Refractivity: 48.0508 cm^3
• Polarizability: 18.33601 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant