3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propan-1-ol

• ChemBase ID: 9545
• Molecular Formular: C5H6F6O
• Molecular Mass: 196.0909592
• Monoisotopic Mass: 196.03228413
• SMILES: C(O)C(C(F)(F)F)(C(F)(F)F)C
• Canonical SMILES: OCC(C(F)(F)F)(C(F)(F)F)C
• InChI: InChI=1S/C5H6F6O/c1-3(2-12,4(6,7)8)5(9,10)11/h12H,2H2,1H3
• InChIKey: PDVIQMXPNJDUGQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propan-1-ol
• IUPAC Traditional name: 3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propan-1-ol
• Synonyms: 2,2-Bis(trifluoromethyl)propanol; 2,2-Bis(trifluoromethyl)propanol 97%

Database IDs

• CAS Number: 2927-17-5
• MDL Number: MFCD00236080
• PubChem SID: 160972852
• PubChem CID: 2736185

CALCULATED PROPERTIES

• Acid pKa: 14.553635
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.8325812
• LogD (pH = 7.4): 1.8325812
• Log P: 1.8325812
• Molar Refractivity: 28.2686 cm^3
• Polarizability: 10.3272505 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 35°C
• Boiling Point: 90°C

Safety Information

• Storage Warning: Highly Flammable/Irritant/Keep Cold; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%