ethyl 4,4,4-trifluoro-2-methyl-3-oxobutanoate

• ChemBase ID: 8020
• Molecular Formular: C7H9F3O3
• Molecular Mass: 198.1397696
• Monoisotopic Mass: 198.05037881
• SMILES: O=C(C(F)(F)F)C(C(=O)OCC)C
• Canonical SMILES: CCOC(=O)C(C(=O)C(F)(F)F)C
• InChI: InChI=1S/C7H9F3O3/c1-3-13-6(12)4(2)5(11)7(8,9)10/h4H,3H2,1-2H3
• InChIKey: YLRGPBKEZVHOAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4,4,4-trifluoro-2-methyl-3-oxobutanoate
• IUPAC Traditional name: ethyl 4,4,4-trifluoro-2-methyl-3-oxobutanoate
• Synonyms: Ethyl 2-methyl-3-oxo-4,4,4-trifluorobutanoate; Ethyl 2-methyl-4,4,4-trifluoroacetoacetate; Ethyl 2-methyl-3-oxo-4,4,4-trifluorobutyrate; 2-Methyl-4,4,4-trifluoroacetoacetic acid ethyl ester; Ethyl 2-methyl-4,4,4-trifluoroacetoacetate; Ethyl 4,4,4-trifluoro-2-methyl-3-oxobutanoate; 2-甲基-4,4,4-三氟乙酰乙酸乙酯

Database IDs

• CAS Number: 344-00-3
• MDL Number: MFCD00190635
• Beilstein Number: 1783620
• PubChem SID: 160971327
• PubChem CID: 2737204

CALCULATED PROPERTIES

• Acid pKa: 8.771642
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.1762948
• LogD (pH = 7.4): 2.1585972
• Log P: 2.176525
• Molar Refractivity: 37.6413 cm^3
• Polarizability: 14.196099 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 144-146°C; 144-146°C
• Flash Point: 47°C; 47°C(116°F)
• Density: 1.258
• Refractive Index: 1.3700; 1.374

Safety Information

• Storage Warning: Flammable; IRRITANT, FLAMMABLE
• European Hazard Symbols: Irritant (Xi)
• UN Number: UN3272
• Hazard Class: 3
• Packing Group: III
• Risk Statements: 10-36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS02; GHS07
• GHS Hazard statements: H226-H315-H319-H335
• GHS Precautionary statements: P210-P241-P303+P361+P353-P305+P351+P338-P405-P501A

Product Information

• Purity: 95+%; 96%; tech