3,3,3-trifluoro-2-methylpropan-1-ol

• ChemBase ID: 289306
• Molecular Formular: C4H7F3O
• Molecular Mass: 128.0929896
• Monoisotopic Mass: 128.0448995
• SMILES: CC(CO)C(F)(F)F
• Canonical SMILES: OCC(C(F)(F)F)C
• InChI: InChI=1S/C4H7F3O/c1-3(2-8)4(5,6)7/h3,8H,2H2,1H3
• InChIKey: GPEPNXRUEOKKDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,3,3-trifluoro-2-methylpropan-1-ol
• IUPAC Traditional name: 3,3,3-trifluoro-2-methylpropan-1-ol
• Synonyms: 3,3,3-Trifluoro-2-methylpropan-1-ol

Database IDs

• CAS Number: 431-23-2
• PubChem SID: 180674837
• PubChem CID: 10148993

CALCULATED PROPERTIES

• Acid pKa: 15.190644
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.9794656
• LogD (pH = 7.4): 0.9794656
• Log P: 0.9794656
• Molar Refractivity: 22.7864 cm^3
• Polarizability: 8.403278 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%