4,4,4-trifluoro-2-methylbutan-1-ol

• ChemBase ID: 7397
• Molecular Formular: C5H9F3O
• Molecular Mass: 142.1195696
• Monoisotopic Mass: 142.06054957
• SMILES: OCC(CC(F)(F)F)C
• Canonical SMILES: OCC(CC(F)(F)F)C
• InChI: InChI=1S/C5H9F3O/c1-4(3-9)2-5(6,7)8/h4,9H,2-3H2,1H3
• InChIKey: SSXCXTKPQAFQAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,4,4-trifluoro-2-methylbutan-1-ol
• IUPAC Traditional name: 4,4,4-trifluoro-2-methylbutan-1-ol
• Synonyms: 2-Methyl-4,4,4-trifluorobutanol; 2-Methyl-4,4,4-trifluorobutanol 95%

Database IDs

• CAS Number: 107103-95-7
• MDL Number: MFCD00190639
• PubChem SID: 160970704
• PubChem CID: 2775532

CALCULATED PROPERTIES

• Acid pKa: 15.464673
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.3604563
• LogD (pH = 7.4): 1.3604563
• Log P: 1.3604563
• Molar Refractivity: 27.3898 cm^3
• Polarizability: 10.141085 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 134°C

Safety Information

• Storage Warning: FLAMMABLE; Flammable
• TSCA Listed: false

Product Information

• Purity: 95+%