3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propanoic acid

• ChemBase ID: 93044
• Molecular Formular: C5H4F6O2
• Molecular Mass: 210.0744792
• Monoisotopic Mass: 210.01154869
• SMILES: FC(F)(F)C(C)(C(=O)O)C(F)(F)F
• Canonical SMILES: OC(=O)C(C(F)(F)F)(C(F)(F)F)C
• InChI: InChI=1S/C5H4F6O2/c1-3(2(12)13,4(6,7)8)5(9,10)11/h1H3,(H,12,13)
• InChIKey: OIUKKVROQZMVDV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propanoic acid
• IUPAC Traditional name: 3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propanoic acid
• Synonyms: 2,2-Bis(trifluoromethyl)propionic acid; 2-Methyl-3,3,3-trifluoro-2-(trifluoromethyl)propanoic acid; 2,2-Bis(trifluoromethyl)propanoic acid

Database IDs

• CAS Number: 45048-36-0
• MDL Number: MFCD00236083
• PubChem SID: 162079742
• PubChem CID: 2736186

CALCULATED PROPERTIES

• Acid pKa: 2.4670775
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.60811645
• LogD (pH = 7.4): -1.2076052
• Log P: 2.305045
• Molar Refractivity: 28.2111 cm^3
• Polarizability: 10.507615 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Density: 1.479
• Refractive Index: 1.3140

Safety Information

• Storage Warning: Corrosive/Irritant