ethenyl 2,2,2-trifluoroacetate

• ChemBase ID: 99922
• Molecular Formular: C4H3F3O2
• Molecular Mass: 140.0606296
• Monoisotopic Mass: 140.008514
• SMILES: O(C(=O)C(F)(F)F)C=C
• Canonical SMILES: C=COC(=O)C(F)(F)F
• InChI: InChI=1S/C4H3F3O2/c1-2-9-3(8)4(5,6)7/h2H,1H2
• InChIKey: ZBGRMWIREQJHPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethenyl 2,2,2-trifluoroacetate
• IUPAC Traditional name: ethenyl 2,2,2-trifluoroacetate
• Synonyms: Vinyl trifluoroacetate 98%; Vinyl trifluoroacetate; Trifluoroacetic acid vinyl ester; 三氟乙酸乙烯酯

Database IDs

• CAS Number: 433-28-3
• EC Number: 207-088-1
• MDL Number: MFCD00003561
• Beilstein Number: 1758566
• PubChem SID: 24859511; 162086168
• PubChem CID: 79011

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.5595514
• LogD (pH = 7.4): 1.5595514
• Log P: 1.5595514
• Molar Refractivity: 22.1152 cm^3
• Polarizability: 8.475364 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 39-40°C; 39-40°C; 40 °C/750 mmHg(lit.)
• Flash Point: -25.6 °F; -31°C; -31°C(-23°F); -32 °C
• Density: 1.203; 1.203 g/mL at 25 °C(lit.)
• Refractive Index: 1.317; 1.3170; n20/D 1.317(lit.)
• Vapor Pressure: 6.93 psi ( 20 °C)

Safety Information

• Storage Warning: Flammable
• European Hazard Symbols: Corrosive (C); Flammable (F); X
• UN Number: 2924; UN2924
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 2; II
• Risk Statements: 11-34-37-40; 46-20/21/22-34
• Safety Statements: 16-23-26-33-36/37/39-45; 53-16-26-27-36/37/39-45
• TSCA Listed: 否
• GHS Pictograms: GHS02; GHS05; GHS07; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H302-H312-H314-H332; H225-H314-H318-H351-H335
• GHS Precautionary statements: P210-P241-P303+P361+P353-P305+P351+P338-P405-P501A; P210-P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US)
• RID/ADR: UN 2924 3/PG 2
• Storage Temperature: 2-8°C

Product Information

• Purity: 98%; 99%, stab. with ca 10ppm 3,5-di-tert-butylcatechol
• Contains: 10 ppm tert-butylcatechol as inhibitor
• Linear Formula: CF3CO2CH=CH2

DETAILS

Sigma Aldrich - 325449

Packaging
5 g in ampule