2,2,2-trifluoroethyl formate

• ChemBase ID: 93541
• Molecular Formular: C3H3F3O2
• Molecular Mass: 128.0499296
• Monoisotopic Mass: 128.008514
• SMILES: O=COCC(F)(F)F
• Canonical SMILES: O=COCC(F)(F)F
• InChI: InChI=1S/C3H3F3O2/c4-3(5,6)1-8-2-7/h2H,1H2
• InChIKey: CAFROQYMUICGNO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,2-trifluoroethyl formate
• IUPAC Traditional name: 2,2,2-trifluoroethyl formate
• Synonyms: 2,2,2-Trifluoroethyl formate 97%; TFEF; 2,2,2-Trifluoroethyl formate; 2,2,2-三氟乙基甲酸酯

Database IDs

• CAS Number: 32042-38-9
• MDL Number: MFCD06797733
• PubChem SID: 162080226; 24884828
• PubChem CID: 141681

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.8289459
• LogD (pH = 7.4): 0.8289459
• Log P: 0.8289459
• Molar Refractivity: 18.3724 cm^3
• Polarizability: 7.0430646 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 60°C
• Flash Point: 44.6 °F; 7 °C; 7.2°C
• Density: 1.317; 1.317 g/mL at 25 °C
• Refractive Index: n20/D <1.001

Safety Information

• Storage Warning: Harmful/Highly Flammable
• European Hazard Symbols: Flammable (F); Harmful (Xn)
• UN Number: 1993
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 2
• Risk Statements: 11-22-36
• Safety Statements: 26
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H302-H319
• GHS Precautionary statements: P210-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 1993 3/PG 2

Product Information

• Purity: 95%
• Linear Formula: CF3CH2OC(O)H

DETAILS

Sigma Aldrich - 669083

Application
Reagent for the formylation of alcohols and amines. Hydroxylamines provide high yields of the N-formylated product.1
Packaging
1, 5 g in glass bottle