methyl 4,4,4-trifluoro-3-oxobutanoate

• ChemBase ID: 8485
• Molecular Formular: C5H5F3O3
• Molecular Mass: 170.0866096
• Monoisotopic Mass: 170.01907868
• SMILES: O=C(C(F)(F)F)CC(=O)OC
• Canonical SMILES: COC(=O)CC(=O)C(F)(F)F
• InChI: InChI=1S/C5H5F3O3/c1-11-4(10)2-3(9)5(6,7)8/h2H2,1H3
• InChIKey: LKMUBWWZTSZGGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4,4,4-trifluoro-3-oxobutanoate
• IUPAC Traditional name: methyl 4,4,4-trifluoro-3-oxobutanoate
• Synonyms: Methyl 4,4,4-trifluoro-3-oxobutanoate; Methyl 3-oxo-4,4,4-trifluorobutanoate; Methyl 4,4,4-trifluoroacetoacetate 97%; 4,4,4-Trifluoroacetoacetic acid methyl ester; Methyl 4,4,4-trifluoroacetoacetate; Methyl trifluoroacetoacetate; 4,4,4-三氟乙酰乙酸甲酯

Database IDs

• CAS Number: 83643-84-9; 488711-09-7
• MDL Number: MFCD00041004
• Beilstein Number: 1777343
• PubChem SID: 160971792
• PubChem CID: 550266

CALCULATED PROPERTIES

• Acid pKa: 8.220941
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.2759066
• LogD (pH = 7.4): 1.2156878
• Log P: 1.2767309
• Molar Refractivity: 28.3182 cm^3
• Polarizability: 10.721048 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 117-118°C; 117-118°C; 118°C
• Flash Point: 40°C; 40°C(104°F)
• Density: 1.34; 1.340
• Refractive Index: 1.3720; 1.3721; 1.3728

Safety Information

• Storage Warning: Harmful/Flammable; IRRITANT, FLAMMABLE
• European Hazard Symbols: X
• UN Number: UN3272
• Hazard Class: 3
• Packing Group: III
• Risk Statements: 10-22-36/37/38
• Safety Statements: 26-36/37
• TSCA Listed: false; 否
• GHS Pictograms: GHS02; GHS06
• GHS Hazard statements: H301-H315-H319-H335-H226
• GHS Precautionary statements: P210-P301+P310-P303+P361+P353-P305+P351+P338-P405-P501A

Product Information

• Purity: 95+%; 97%