3,3,3-trifluoroprop-1-en-2-yl acetate

• ChemBase ID: 9318
• Molecular Formular: C5H5F3O2
• Molecular Mass: 154.0872096
• Monoisotopic Mass: 154.02416406
• SMILES: O(C(=C)C(F)(F)F)C(=O)C
• Canonical SMILES: C=C(C(F)(F)F)OC(=O)C
• InChI: InChI=1S/C5H5F3O2/c1-3(5(6,7)8)10-4(2)9/h1H2,2H3
• InChIKey: VOKGSDIHTCTXDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,3,3-trifluoroprop-1-en-2-yl acetate
• IUPAC Traditional name: 3,3,3-trifluoroprop-1-en-2-yl acetate
• Synonyms: α-(Trifluoromethyl)vinyl acetate; 1-(Trifluoromethyl)ethenyl acetate; 3,3,3-Trifluoroprop-1-en-2-yl acetate; 1-(Trifluoromethyl)vinyl acetate 97%; 1-(Trifluoromethyl)ethenyl acetate; 3,3,3-Trifluoropropen-2-yl acetate; 1-(Trifluoromethyl)vinyl acetate; 乙酸 1-(三氟甲基)乙烯酯

Database IDs

• CAS Number: 2247-91-8
• EC Number: 218-838-2
• MDL Number: MFCD00040844
• Beilstein Number: 2078331
• PubChem SID: 160972625
• PubChem CID: 75254

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.0978504
• LogD (pH = 7.4): 1.0978504
• Log P: 1.0978504
• Molar Refractivity: 27.6256 cm^3
• Polarizability: 10.19565 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 86 °C(lit.); 86-88°C; 87-88°C; 88°C
• Flash Point: 2°C; 2°C(35°F); 3 °C; 37.4 °F
• Density: 1.2; 1.200; 1.212 g/mL at 25 °C(lit.)
• Refractive Index: 1.342; 1.3420; n20/D 1.341(lit.)

Safety Information

• Storage Warning: FLAMMABLE; Flammable/Irritant/Moisture Sensitive/Keep Cold/Store under Argon; Moisture Sensitive
• European Hazard Symbols: Flammable (F); Irritant (Xi); Harmful (Xn)
• UN Number: 1993; UN3272
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 2; II
• Risk Statements: 11-20/21/22-36/37; 11-36/37/38
• Safety Statements: 16-26-29-37; 16-26-36
• TSCA Listed: true; 是
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H302-H312-H319-H332-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 1993 3/PG 2

Product Information

• Purity: 97%; 98%; 99%
• Linear Formula: CH3CO2C(CF3)=CH2