prop-2-en-1-yl 2,2,2-trifluoroacetate

• ChemBase ID: 93612
• Molecular Formular: C5H5F3O2
• Molecular Mass: 154.0872096
• Monoisotopic Mass: 154.02416406
• SMILES: O(CC=C)C(=O)C(F)(F)F
• Canonical SMILES: C=CCOC(=O)C(F)(F)F
• InChI: InChI=1S/C5H5F3O2/c1-2-3-10-4(9)5(6,7)8/h2H,1,3H2
• InChIKey: XIVPVSIDXBTZLM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: prop-2-en-1-yl 2,2,2-trifluoroacetate
• IUPAC Traditional name: prop-2-en-1-yl 2,2,2-trifluoroacetate
• Synonyms: Allyl trifluoroacetate 98%; Allyltrifluoroacetate; Trifluoroacetic acid allyl ester; Allyl trifluoroacetate; ALLYL TRIFLUORACETATE; 三氟乙酸丙烯酯; 三氟乙酸烯丙酯

Database IDs

• CAS Number: 383-67-5
• EC Number: 206-853-7
• MDL Number: MFCD00013567
• Beilstein Number: 1766312
• PubChem SID: 162080297; 24863278
• PubChem CID: 67845

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.7861269
• LogD (pH = 7.4): 1.7861269
• Log P: 1.7861269
• Molar Refractivity: 27.5857 cm^3
• Polarizability: 10.196283 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 66-67 °C(lit.); 73-75°C; 73-75°C
• Flash Point: -1 °C; -1°C; -1°C(30°F); 30.2 °F
• Density: 1.183; 1.183 g/mL at 25 °C(lit.)
• Refractive Index: 1.335; 1.3360; n20/D 1.335(lit.)

Safety Information

• Storage Warning: Highly Flammable/Irritant
• European Hazard Symbols: Corrosive (C); Flammable (F)
• UN Number: 2924; UN2924
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 2; II
• Risk Statements: 11-34; 11-34-36/37
• Safety Statements: 16-26-27-36/37/39-45; 16-26-29-36/37/39-45
• TSCA Listed: 否
• GHS Pictograms: GHS02; GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H314-H318; H225-H314-H335
• GHS Precautionary statements: P210-P241-P303+P361+P353-P305+P351+P338-P405-P501A; P210-P261-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: CF3CO2CH2CH=CH2

DETAILS

MP Biomedicals - 05213449

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 374075

Packaging
25 g in glass bottle