4,4,4-trifluoro-3-(trifluoromethyl)butanoic acid

• ChemBase ID: 8115
• Molecular Formular: C5H4F6O2
• Molecular Mass: 210.0744792
• Monoisotopic Mass: 210.01154869
• SMILES: C(=O)(O)CC(C(F)(F)F)C(F)(F)F
• Canonical SMILES: OC(=O)CC(C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C5H4F6O2/c6-4(7,8)2(1-3(12)13)5(9,10)11/h2H,1H2,(H,12,13)
• InChIKey: BXOJQJKUSQRUKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,4,4-trifluoro-3-(trifluoromethyl)butanoic acid
• IUPAC Traditional name: 4,4,4-trifluoro-3-(trifluoromethyl)butanoic acid
• Synonyms: 4,4,4-Trifluoro-3-(trifluoromethyl)butyric acid

Database IDs

• CAS Number: 17327-33-2
• MDL Number: MFCD00236630
• PubChem SID: 160971422
• PubChem CID: 2782190

CALCULATED PROPERTIES

• Acid pKa: 2.80988
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.8721974
• LogD (pH = 7.4): -1.7820948
• Log P: 1.7674048
• Molar Refractivity: 28.2106 cm^3
• Polarizability: 10.507229 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Corrosive/Irritant/Stench; STENCH, CORROSIVE
• TSCA Listed: false

Product Information

• Purity: 97%