(2Z)-4,4,4-trifluoro-3-methylbut-2-enoic acid

• ChemBase ID: 9642
• Molecular Formular: C5H5F3O2
• Molecular Mass: 154.0872096
• Monoisotopic Mass: 154.02416406
• SMILES: C(=O)(/C=C(/C)\C(F)(F)F)O
• Canonical SMILES: C/C(=C/C(=O)O)/C(F)(F)F
• InChI: InChI=1S/C5H5F3O2/c1-3(2-4(9)10)5(6,7)8/h2H,1H3,(H,9,10)/b3-2-
• InChIKey: QRRCTLYMABZQCS-IHWYPQMZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2Z)-4,4,4-trifluoro-3-methylbut-2-enoic acid
• IUPAC Traditional name: (2Z)-4,4,4-trifluoro-3-methylbut-2-enoic acid
• Synonyms: β-Trifluoromethylcrotonic acid

Database IDs

• CAS Number: 93404-33-2
• MDL Number: MFCD01457157
• PubChem SID: 160972949
• PubChem CID: 5708835

CALCULATED PROPERTIES

• Acid pKa: 3.6806984
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.29008204
• LogD (pH = 7.4): -1.7857761
• Log P: 1.5273707
• Molar Refractivity: 28.1794 cm^3
• Polarizability: 9.993663 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 28-30°C
• Boiling Point: 158-163°C
• Refractive Index: 1.3838

Safety Information

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

Product Information

• Purity: 97%