(2E)-4,5,5,5-tetrafluoro-4-(trifluoromethoxy)pent-2-enoic acid

• ChemBase ID: 51872
• Molecular Formular: C6H3F7O3
• Molecular Mass: 256.0750424
• Monoisotopic Mass: 255.9970415
• SMILES: C(C(F)(F)F)(OC(F)(F)F)(/C=C/C(=O)O)F
• Canonical SMILES: OC(=O)/C=C/C(C(F)(F)F)(OC(F)(F)F)F
• InChI: InChI=1S/C6H3F7O3/c7-4(5(8,9)10,2-1-3(14)15)16-6(11,12)13/h1-2H,(H,14,15)/b2-1+
• InChIKey: RVHICSLFQMDXOH-OWOJBTEDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-4,5,5,5-tetrafluoro-4-(trifluoromethoxy)pent-2-enoic acid; 4,5,5,5-tetrafluoro-4-(trifluoromethoxy)pent-2-enoic acid
• IUPAC Traditional name: (2E)-4,5,5,5-tetrafluoro-4-(trifluoromethoxy)pent-2-enoic acid; 4,5,5,5-tetrafluoro-4-(trifluoromethoxy)pent-2-enoic acid
• Synonyms: 4,5,5,5-tetrafluoro-4-(trifluoromethoxy)pent-2-enoic acid; 4,5,5,5-Tetrafluoro-4-(trifluoromethoxy)-pent-2-enoic acid; 4,5,5,5-Tetrafluoro-4-(trifluoromethoxy)pent-2-enoic acid 97%

Database IDs

• MDL Number: MFCD09998044; MFCD00155978
• PubChem SID: 162056635
• PubChem CID: 5708730

CALCULATED PROPERTIES

• Acid pKa: 2.6890433
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.7205881
• LogD (pH = 7.4): -0.04555214
• Log P: 3.4562306
• Molar Refractivity: 31.3046 cm^3
• Polarizability: 12.851856 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Corrosive; IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%