butyl 2,2,2-trifluoroacetate

• ChemBase ID: 9486
• Molecular Formular: C6H9F3O2
• Molecular Mass: 170.1296696
• Monoisotopic Mass: 170.05546419
• SMILES: O(C(=O)C(F)(F)F)CCCC
• Canonical SMILES: CCCCOC(=O)C(F)(F)F
• InChI: InChI=1S/C6H9F3O2/c1-2-3-4-11-5(10)6(7,8)9/h2-4H2,1H3
• InChIKey: CLDYDTBRUJPBGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: butyl 2,2,2-trifluoroacetate
• IUPAC Traditional name: butyl 2,2,2-trifluoroacetate
• Synonyms: n-Butyl trifluoroacetate; Butyl trifluoroacetate; BUTYL TRIFLUOROACETATE; n-Butyl trifluoroacetate 97%; 三氟乙酸丁酯

Database IDs

• CAS Number: 367-64-6
• EC Number: 206-699-0
• MDL Number: MFCD00039234
• PubChem SID: 160972793
• PubChem CID: 78987

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.378776
• LogD (pH = 7.4): 2.378776
• Log P: 2.378776
• Molar Refractivity: 32.2966 cm^3
• Polarizability: 12.199558 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 100°C; 72 °C(lit.)
• Flash Point: 14 °C; 15°C; 57.2 °F
• Density: 1.027; 1.098 g/mL at 25 °C(lit.)
• Refractive Index: 1.353; n20/D 1.34(lit.)

Safety Information

• Storage Warning: FLAMMABLE; Flammable
• European Hazard Symbols: Corrosive (C); Flammable (F)
• UN Number: 2924
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 2
• Risk Statements: 11-34
• Safety Statements: 16-26-36/37/39-45
• TSCA Listed: false
• GHS Pictograms: GHS02; GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H314
• GHS Precautionary statements: P210-P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 2924 3/PG 2

Product Information

• Purity: 97%; 98%
• Linear Formula: CF3CO2(CH2)3CH3

DETAILS

MP Biomedicals - 05211584

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 458090

Packaging
1 g in glass bottle