1,1,1-trifluoro-3-methylbutan-2-ol

• ChemBase ID: 61425
• Molecular Formular: C5H9F3O
• Molecular Mass: 142.1195696
• Monoisotopic Mass: 142.06054957
• SMILES: C(C(C(C)C)O)(F)(F)F
• Canonical SMILES: OC(C(F)(F)F)C(C)C
• InChI: InChI=1S/C5H9F3O/c1-3(2)4(9)5(6,7)8/h3-4,9H,1-2H3
• InChIKey: FPIWJHHQCNHQIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1,1-trifluoro-3-methylbutan-2-ol
• IUPAC Traditional name: 1,1,1-trifluoro-3-methylbutan-2-ol
• Synonyms: 1,1,1-Trifluoro-3-methylbutan-2-ol; 2-Methyl-1-(trifluoromethyl)propan-1-ol; 2-Hydroxy-3-methyl-1,1,1-trifluorobutane; 3-Methyl-1,1,1-trifluorobutan-2-ol 95%

Database IDs

• MDL Number: MFCD00462511
• PubChem SID: 162027166
• PubChem CID: 11400829

CALCULATED PROPERTIES

• Acid pKa: 11.281341
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.7405887
• LogD (pH = 7.4): 1.7405324
• Log P: 1.7405894
• Molar Refractivity: 27.1258 cm^3
• Polarizability: 10.14178 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 100-102°C

Safety Information

• Storage Warning: IRRITANT, KEEP COLD; Irritant/Store at -20oC
• TSCA Listed: false

Product Information

• Purity: 95%