ethyl 2,3,3-trifluorobutanoate

• ChemBase ID: 143074
• Molecular Formular: C6H9F3O2
• Molecular Mass: 170.1296696
• Monoisotopic Mass: 170.05546419
• SMILES: CCOC(=O)C(C(C)(F)F)F
• Canonical SMILES: CCOC(=O)C(C(F)(F)C)F
• InChI: InChI=1S/C6H9F3O2/c1-3-11-5(10)4(7)6(2,8)9/h4H,3H2,1-2H3
• InChIKey: LQRLDUUHECJDES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2,3,3-trifluorobutanoate
• IUPAC Traditional name: ethyl 2,3,3-trifluorobutanoate
• Synonyms: 2,3,3-Trifluorobutyric acid ethyl ester; (±)-Ethyl 2,3,3-trifluorobutyrate; 2,3,3-三氟丁酸乙酯; (±)-乙基2,3,3-三氟丁酸酯

Database IDs

• CAS Number: 1219589-17-9
• MDL Number: MFCD15144888
• PubChem SID: 162237297
• PubChem CID: 71310862

CALCULATED PROPERTIES

• Acid pKa: 16.472061
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.2795547
• LogD (pH = 7.4): 1.2795547
• Log P: 1.2795547
• Molar Refractivity: 31.499 cm^3
• Polarizability: 12.187757 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 131 °F; 55 °C

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 10-22-36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS02; GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H226-H301-H315-H319-H335
• GHS Precautionary statements: P261-P301 + P310-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: ≥95.0%; ≥95.0% (GC)
• Empirical Formula (Hill Notation): C6H9F3O2

DETAILS

Sigma Aldrich - 725773

Packaging
500 mg in glass bottle