2,2,2-trifluoroethyl butanoate

• ChemBase ID: 8219
• Molecular Formular: C6H9F3O2
• Molecular Mass: 170.1296696
• Monoisotopic Mass: 170.05546419
• SMILES: C(=O)(OCC(F)(F)F)CCC
• Canonical SMILES: CCCC(=O)OCC(F)(F)F
• InChI: InChI=1S/C6H9F3O2/c1-2-3-5(10)11-4-6(7,8)9/h2-4H2,1H3
• InChIKey: DEXWRCYOMLUJRF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,2-trifluoroethyl butanoate
• IUPAC Traditional name: 2,2,2-trifluoroethyl butanoate
• Synonyms: 2,2,2-Trifluoroethyl butyrate 98%; 2,2,2-Trifluoroethyl butyrate; 2,2,2-Trifluoroethyl butyrate; 2,2,2-三氟乙基丁酸酯

Database IDs

• CAS Number: 371-27-7
• MDL Number: MFCD00077609
• Beilstein Number: 1769212
• PubChem SID: 160971526; 24864780
• PubChem CID: 193290

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.0227492
• LogD (pH = 7.4): 2.0227492
• Log P: 2.0227492
• Molar Refractivity: 32.0908 cm^3
• Polarizability: 12.197902 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 113 °C/747 mmHg(lit.); 113°C/747mm
• Flash Point: 21 °C; 69.8 °F
• Density: 1.127; 1.127 g/mL at 25 °C(lit.)
• Refractive Index: 1.347; n20/D 1.347(lit.)

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• UN Number: 3272
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 2
• Risk Statements: 10-36/37/38
• Safety Statements: 26-36
• TSCA Listed: false
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H315-H319-H335
• GHS Precautionary statements: P210-P261-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 2

Product Information

• Purity: 98%
• Linear Formula: CH3CH2CH2COOCH2CF3

DETAILS

Sigma Aldrich - 399000

Packaging
5 mL in glass bottle