ethyl 4,4,4-trifluoro-3-methylbut-2-enoate

• ChemBase ID: 302159
• Molecular Formular: C7H9F3O2
• Molecular Mass: 182.1403696
• Monoisotopic Mass: 182.05546419
• SMILES: FC(C(=CC(=O)OCC)C)(F)F
• Canonical SMILES: CCOC(=O)C=C(C(F)(F)F)C
• InChI: InChI=1S/C7H9F3O2/c1-3-12-6(11)4-5(2)7(8,9)10/h4H,3H2,1-2H3
• InChIKey: OSZLARYVWBUKTG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4,4,4-trifluoro-3-methylbut-2-enoate
• IUPAC Traditional name: ethyl 4,4,4-trifluoro-3-methylbut-2-enoate
• Synonyms: 3-(Trifluoromethyl)crotonic acid ethyl ester; Ethyl 3-(trifluoromethyl)crotonate, (E)+(Z); 3-(三氟甲基)巴豆酸乙酯, (E)+(Z)

Database IDs

• CAS Number: 24490-03-7
• MDL Number: MFCD00040846
• Beilstein Number: 1910081

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.263406
• LogD (pH = 7.4): 2.263406
• Log P: 2.263406
• Molar Refractivity: 37.6971 cm^3
• Polarizability: 13.701297 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 129-130°C
• Flash Point: 32°C(89°F)
• Refractive Index: 1.3780

Safety Information

• European Hazard Symbols: Irritant (Xi)
• UN Number: UN3272
• Hazard Class: 3
• Packing Group: III
• Risk Statements: 10-36/37/38
• Safety Statements: 23-26-37
• TSCA Listed: 否
• GHS Pictograms: GHS02; GHS07
• GHS Hazard statements: H226-H315-H319-H335
• GHS Precautionary statements: P210-P241-P303+P361+P353-P305+P351+P338-P405-P501A

Product Information

• Purity: 96%