2,2,2-trifluoroethyl prop-2-enoate

• ChemBase ID: 8222
• Molecular Formular: C5H5F3O2
• Molecular Mass: 154.0872096
• Monoisotopic Mass: 154.02416406
• SMILES: C(=O)(OCC(F)(F)F)C=C
• Canonical SMILES: C=CC(=O)OCC(F)(F)F
• InChI: InChI=1S/C5H5F3O2/c1-2-4(9)10-3-5(6,7)8/h2H,1,3H2
• InChIKey: VBHXIMACZBQHPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,2-trifluoroethyl prop-2-enoate
• IUPAC Traditional name: 2,2,2-trifluoroethyl prop-2-enoate
• Synonyms: TFEA; 2,2,2-Trifluoroethyl acrylate; 2,2,2-Trifluoroethyl acrylate 98%; Acrylic acid 2,2,2-trifluoroethyl ester; 2,2,2-Trifluoroethyl acrylate; 2,2,2-三氟乙基丙烯酸酯; 2,2,2-三氟乙基 丙烯酸酯

Database IDs

• CAS Number: 407-47-6
• EC Number: 206-987-6
• MDL Number: MFCD00000444
• Beilstein Number: 1756611
• PubChem SID: 160971529; 24857924
• PubChem CID: 67889

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.867271
• LogD (pH = 7.4): 1.867271
• Log P: 1.867271
• Molar Refractivity: 27.5106 cm^3
• Polarizability: 10.194675 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 46 °C/125 mmHg(lit.); 46°C/125mm; 91-93°C
• Flash Point: 12 °C; 12°C; 12°C(53°F); 53.6 °F
• Density: 1.216; 1.216 g/mL at 25 °C(lit.)
• Refractive Index: 1.3500; 1.3506; n20/D 1.35(lit.)

Safety Information

• Storage Warning: Flammable/Irritant/Keep Cold; IRRITANT, KEEP COLD, FLAMMABLE
• European Hazard Symbols: Flammable (F); Irritant (Xi); Harmful (Xn)
• UN Number: 3272; UN3272
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 2; II
• Risk Statements: 11-20/21/22-36/37/38; 11-36/37/38
• Safety Statements: 16-26-33-36/37/39; 16-26-37
• TSCA Listed: true; 是
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H302 + H312 + H332-H315-H319-H335; H225-H315-H319-H335
• GHS Precautionary statements: P210-P241-P303+P361+P353-P305+P351+P338-P405-P501A; P210-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 2
• Storage Temperature: 2-8°C

Product Information

• Purity: 98%, stab. with 200ppm 4-methoxyphenol; 99%
• Contains: 100 ppm MEHQ as inhibitor
• Linear Formula: H2C=CHCO2CH2CF3

DETAILS

Apollo Scientific Ltd - PC7316

Inhibited

Sigma Aldrich - 297720

Packaging
5, 25 g in ampule