2,2,2-trifluoroethyl acetate

• ChemBase ID: 8225
• Molecular Formular: C4H5F3O2
• Molecular Mass: 142.0765096
• Monoisotopic Mass: 142.02416406
• SMILES: O(C(=O)C)CC(F)(F)F
• Canonical SMILES: CC(=O)OCC(F)(F)F
• InChI: InChI=1S/C4H5F3O2/c1-3(8)9-2-4(5,6)7/h2H2,1H3
• InChIKey: ZOWSJJBOQDKOHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,2-trifluoroethyl acetate
• IUPAC Traditional name: trifluoroethyl acetate
• Synonyms: Acetic acid 2,2,2-trifluoroethyl ester; 2,2,2-Trifluoroethyl acetate; 2-Acetoxy-1,1,1-trifluoroethane; 1-(2,2,2-Trifluoroethoxy)ethan-1-one; 2,2,2-Trifluoroethyl ethanoate; 2,2,2-Trifluoroethyl acetate 97%; 2,2,2-Trifluoroethyl acetate; 2,2,2-三氟乙酸乙酯

Database IDs

• CAS Number: 406-95-1
• MDL Number: MFCD00198018
• Beilstein Number: 1757502
• PubChem SID: 160971532
• PubChem CID: 136256

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.8776446
• LogD (pH = 7.4): 0.8776446
• Log P: 0.8776446
• Molar Refractivity: 22.8629 cm^3
• Polarizability: 8.73273 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 78°C; 78°C
• Flash Point: 11°C; 11°C(51°F)
• Density: 1.258
• Refractive Index: 1.320; 1.3200; 1.3202

Safety Information

• Storage Warning: FLAMMABLE; Highly Flammable
• European Hazard Symbols: Flammable (F)
• UN Number: UN3272
• Hazard Class: 3
• Packing Group: II
• Risk Statements: 11
• Safety Statements: 33
• TSCA Listed: false; 否
• GHS Pictograms: GHS02
• GHS Hazard statements: H225
• GHS Precautionary statements: P210-P241-P280-P303+P361+P353-P403+P235-P501A

Product Information

• Purity: 97%