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

• ChemBase ID: 8017
• Molecular Formular: C7H9F3O2
• Molecular Mass: 182.1403696
• Monoisotopic Mass: 182.05546419
• SMILES: C(=O)(/C(=C/C(F)(F)F)/C)OCC
• Canonical SMILES: CCOC(=O)/C(=C/C(F)(F)F)/C
• InChI: InChI=1S/C7H9F3O2/c1-3-12-6(11)5(2)4-7(8,9)10/h4H,3H2,1-2H3/b5-4+
• InChIKey: PQNRXTIKMSOZQI-SNAWJCMRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl (2E)-4,4,4-trifluoro-2-methylbut-2-enoate; ethyl 4,4,4-trifluoro-2-methylbut-2-enoate
• IUPAC Traditional name: ethyl (2E)-4,4,4-trifluoro-2-methylbut-2-enoate; ethyl 4,4,4-trifluoro-2-methylbut-2-enoate
• Synonyms: Ethyl 2-methyl-4,4,4-trifluorocrotonate; Ethyl 2-methyl-4,4,4-trifluorobut-2-enoate; Ethyl 2-methyl-4,4,4-trifluorocrotonate 95%

Database IDs

• CAS Number: 128227-97-4
• MDL Number: MFCD00190637
• PubChem SID: 160971324
• PubChem CID: 5702867

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.4155953
• LogD (pH = 7.4): 2.4155953
• Log P: 2.4155953
• Molar Refractivity: 37.7722 cm^3
• Polarizability: 13.701235 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 134-135°C
• Refractive Index: 1.3755

Safety Information

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

Product Information

• Purity: 95+%