4-(trifluoromethyl)oxan-4-ol

• ChemBase ID: 282886
• Molecular Formular: C6H9F3O2
• Molecular Mass: 170.1296696
• Monoisotopic Mass: 170.05546419
• SMILES: C(C1(CCOCC1)O)(F)(F)F
• Canonical SMILES: FC(C1(O)CCOCC1)(F)F
• InChI: InChI=1S/C6H9F3O2/c7-6(8,9)5(10)1-3-11-4-2-5/h10H,1-4H2
• InChIKey: MLILQWLEIJLQNC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(trifluoromethyl)oxan-4-ol
• IUPAC Traditional name: 4-(trifluoromethyl)oxan-4-ol
• Synonyms: 4-(trifluoromethyl)oxan-4-ol

Database IDs

• MDL Number: MFCD16067947
• PubChem SID: 180668417
• PubChem CID: 61644638

CALCULATED PROPERTIES

• Acid pKa: 11.105073
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.3214729
• LogD (pH = 7.4): 0.32138842
• Log P: 0.321474
• Molar Refractivity: 32.0765 cm^3
• Polarizability: 12.049564 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.439

Product Information

• Purity: 95%