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

• ChemBase ID: 8391
• Molecular Formular: C6H6ClF3O3
• Molecular Mass: 218.5582496
• Monoisotopic Mass: 217.99575639
• SMILES: FC(F)(F)C(=O)C(C(=O)OCC)Cl
• Canonical SMILES: CCOC(=O)C(C(=O)C(F)(F)F)Cl
• InChI: InChI=1S/C6H6ClF3O3/c1-2-13-5(12)3(7)4(11)6(8,9)10/h3H,2H2,1H3
• InChIKey: YVWUNJVPOCYLIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-chloro-4,4,4-trifluoro-3-oxobutanoate
• IUPAC Traditional name: ethyl 2-chloro-4,4,4-trifluoro-3-oxobutanoate
• Synonyms: Ethyl 2-chloro-3-keto-4,4,4-trifluorobutyrate; Ethyl 2-chloro-3-oxo-4,4,4-trifluorobutanoate; Ethyl 2-chloro-4,4,4-trifluoroacetoacetate 95%; Ethyl 2-chloro-4,4,4-trifluoro-3-oxobutyrate; 2-Chloro-4,4,4-trifluoroacetoacetic acid ethyl ester; Ethyl 2-chloro-4,4,4-trifluoroacetoacetate; 2-氯-4,4,4-三氟乙酰乙酸乙酯

Database IDs

• CAS Number: 363-58-6
• EC Number: 000-000-0
• MDL Number: MFCD00041540
• Beilstein Number: 1787023
• PubChem SID: 160971698
• PubChem CID: 2737165

CALCULATED PROPERTIES

• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 6.6876106
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.2456794
• LogD (pH = 7.4): 1.4855739
• Log P: 2.2729723
• Molar Refractivity: 37.456 cm^3
• Polarizability: 14.43604 Å^3

PROPERTIES

Physical Property

• Boiling Point: 67-71°C/35mm; 67-71°C/35mm
• Flash Point: 67°C; 67°C(153°F)
• Density: 1.39
• Refractive Index: 1.388; 1.3880; 1.3900

Safety Information

• Storage Warning: Flammable/Harmful/Air Sensitive/Light Sensitive; IRRITANT
• European Hazard Symbols: Corrosive (C)
• UN Number: UN1760
• Hazard Class: 8
• Packing Group: III
• Risk Statements: 34
• Safety Statements: 20-23-26-36/37/39-45
• TSCA Listed: false; 否
• GHS Pictograms: GHS05
• GHS Hazard statements: H314-H318-H227
• GHS Precautionary statements: P210-P260-P303+P361+P353-P305+P351+P338-P405-P501A

Product Information

• Purity: 94%; 95%