1,1,1-trifluorooctan-2-ol

• ChemBase ID: 97390
• Molecular Formular: C8H15F3O
• Molecular Mass: 184.1993096
• Monoisotopic Mass: 184.10749976
• SMILES: FC(C(CCCCCC)O)(F)F
• Canonical SMILES: CCCCCCC(C(F)(F)F)O
• InChI: InChI=1S/C8H15F3O/c1-2-3-4-5-6-7(12)8(9,10)11/h7,12H,2-6H2,1H3
• InChIKey: INAIBHXNHIEDAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1,1-trifluorooctan-2-ol
• IUPAC Traditional name: 1,1,1-trifluorooctan-2-ol
• Synonyms: 1-(Trifluoromethyl)heptan-1-ol; 1,1,1-Trifluorooctan-2-ol 97%

Database IDs

• CAS Number: 453-43-0
• MDL Number: MFCD00069163
• PubChem SID: 162083999
• PubChem CID: 97804

CALCULATED PROPERTIES

• Acid pKa: 11.408001
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.1538906
• LogD (pH = 7.4): 3.1538486
• Log P: 3.1538913
• Molar Refractivity: 41.0582 cm^3
• Polarizability: 15.4624405 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 167-169°C
• Density: 1.03
• Refractive Index: 1.385

Safety Information

• Storage Warning: Irritant