ethyl (2E)-4,4,4-trifluoro-3-methylbut-2-enoate

• ChemBase ID: 9824
• Molecular Formular: C7H9F3O2
• Molecular Mass: 182.1403696
• Monoisotopic Mass: 182.05546419
• SMILES: C(=C\C(=O)OCC)(/C(F)(F)F)\C
• 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/b5-4+
• InChIKey: OSZLARYVWBUKTG-SNAWJCMRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl (2E)-4,4,4-trifluoro-3-methylbut-2-enoate; ethyl 4,4,4-trifluoro-3-methylbut-2-enoate
• IUPAC Traditional name: ethyl (2E)-4,4,4-trifluoro-3-methylbut-2-enoate; ethyl 4,4,4-trifluoro-3-methylbut-2-enoate
• Synonyms: Ethyl 3-(trifluoromethyl)crotonate; Ethyl 3-(trifluoromethyl)crotonate 97%; Ethyl 4,4,4-trifluoro-3-methylbut-2-enoate

Database IDs

• CAS Number: 24490-03-7
• MDL Number: MFCD00040846
• PubChem SID: 160973131
• PubChem CID: 5838607

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
• Refractive Index: 1.3741

Safety Information

• Storage Warning: IRRITANT, FLAMMABLE
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%