ethyl 4,4,4-trifluorobutanoate

• ChemBase ID: 6554
• Molecular Formular: C6H9F3O2
• Molecular Mass: 170.1296696
• Monoisotopic Mass: 170.05546419
• SMILES: O(CC)C(=O)CCC(F)(F)F
• Canonical SMILES: CCOC(=O)CCC(F)(F)F
• InChI: InChI=1S/C6H9F3O2/c1-2-11-5(10)3-4-6(7,8)9/h2-4H2,1H3
• InChIKey: PSRZMXNNQTWAGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4,4,4-trifluorobutanoate
• IUPAC Traditional name: ethyl 4,4,4-trifluorobutanoate
• Synonyms: 4,4,4-Trifluorobutyric acid ethyl ester; Ethyl 4,4,4-trifluorobutanoate; Ethyl 4,4,4-trifluorobutyrate; Ethyl 4,4,4-trifluorobutyrate; Ethyl 4,4,4-trifluorobutyrate 98%; 4,4,4-三氟丁酸乙酯

Database IDs

• CAS Number: 371-26-6
• MDL Number: MFCD00041398
• Beilstein Number: 1769215
• PubChem SID: 160969861; 24868070
• PubChem CID: 2733273

CALCULATED PROPERTIES

• Acid pKa: 19.204987
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.6146224
• LogD (pH = 7.4): 1.6146224
• Log P: 1.6146224
• Molar Refractivity: 32.1726 cm^3
• Polarizability: 12.197268 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 126-127°C; 127 °C(lit.); 127°C
• Flash Point: 33 °C; 33°C; 33°C(91°F); 91.4 °F
• Density: 1.16; 1.16 g/mL at 25 °C(lit.); 1.160
• Refractive Index: 1.352; 1.3520; n20/D 1.3516(lit.)

Safety Information

• Storage Warning: FLAMMABLE; Flammable
• European Hazard Symbols: Irritant (Xi); Harmful (Xn)
• UN Number: 3272; UN3272
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3; III
• Risk Statements: 10-20/21/22-36/37; 10-36/37/38
• Safety Statements: 16-26-36; 23-26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H226-H302-H312-H319-H332-H335; H226-H315-H319-H335
• GHS Precautionary statements: P210-P241-P303+P361+P353-P305+P351+P338-P405-P501A; P261-P280-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 3272 3/PG 3

Product Information

• Purity: ≥98%; 98%
• Linear Formula: CF3CH2CH2CO2C2H5

DETAILS

Sigma Aldrich - 443700

Application
Applications include the preparation and study of 5,5-dimethyl-2-(trifluoromethyl)-1-pyrroline N-oxide, a new spin trap,1 and the synthesis of a series of novel benzylindolecarboxamides as leukotriene D4 and E4 antagonists.2
Packaging
5 g in glass bottle