ethyl (2Z)-2-(ethoxymethylidene)-4,4,4-trifluoro-3-oxobutanoate

• ChemBase ID: 11924
• Molecular Formular: C9H11F3O4
• Molecular Mass: 240.1764496
• Monoisotopic Mass: 240.06094349
• SMILES: C(C(=O)/C(=C/OCC)/C(=O)OCC)(F)(F)F
• Canonical SMILES: CCO/C=C(/C(=O)C(F)(F)F)\C(=O)OCC
• InChI: InChI=1S/C9H11F3O4/c1-3-15-5-6(8(14)16-4-2)7(13)9(10,11)12/h5H,3-4H2,1-2H3/b6-5-
• InChIKey: XNGGOXOLHQANRB-WAYWQWQTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl (2Z)-2-(ethoxymethylidene)-4,4,4-trifluoro-3-oxobutanoate
• IUPAC Traditional name: ethyl (2Z)-2-(ethoxymethylidene)-4,4,4-trifluoro-3-oxobutanoate
• Synonyms: Ethyl ethoxymethylene-3-oxo-4,4,4-trifluoro-butyrate; ethyl 2-(ethoxymethylidene)-4,4,4-trifluoro-3-oxobutanoate

Database IDs

• CAS Number: 571-55-1
• MDL Number: MFCD00052716
• PubChem SID: 160975231
• PubChem CID: 2737179

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.1974027
• LogD (pH = 7.4): 2.1974027
• Log P: 2.1974027
• Molar Refractivity: 48.9222 cm^3
• Polarizability: 18.272802 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 80-82°C/1mm
• Density: 1.239
• Refractive Index: 1.4262
• Hydrophobicity(logP): 1.59

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 97%