2-hydroxy-2-(trifluoromethyl)butanoic acid

• ChemBase ID: 97710
• Molecular Formular: C5H7F3O3
• Molecular Mass: 172.1024896
• Monoisotopic Mass: 172.03472874
• SMILES: OC(=O)C(C(F)(F)F)(O)CC
• Canonical SMILES: CCC(C(F)(F)F)(C(=O)O)O
• InChI: InChI=1S/C5H7F3O3/c1-2-4(11,3(9)10)5(6,7)8/h11H,2H2,1H3,(H,9,10)
• InChIKey: HPUAIGRGCRIKGO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxy-2-(trifluoromethyl)butanoic acid
• IUPAC Traditional name: 2-hydroxy-2-(trifluoromethyl)butanoic acid
• Synonyms: 2-Hydroxy-2-(trifluoromethyl)butyric acid; 2-Hydroxy-2-(trifluoromethyl)butanoic acid 97%

Database IDs

• CAS Number: 72114-82-0
• MDL Number: MFCD00190638
• PubChem SID: 162084273
• PubChem CID: 2775113

CALCULATED PROPERTIES

• Acid pKa: 3.0135453
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.3684726
• LogD (pH = 7.4): -2.3915474
• Log P: 1.081747
• Molar Refractivity: 28.7786 cm^3
• Polarizability: 11.018884 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 195-198°C
• Flash Point: 110°C

Safety Information

• Storage Warning: Corrosive/Harmful