4-hydroxy-4-(trifluoromethyl)cyclohexan-1-one

• ChemBase ID: 275731
• Molecular Formular: C7H9F3O2
• Molecular Mass: 182.1403696
• Monoisotopic Mass: 182.05546419
• SMILES: C(C1(CCC(=O)CC1)O)(F)(F)F
• Canonical SMILES: FC(C1(O)CCC(=O)CC1)(F)F
• InChI: InChI=1S/C7H9F3O2/c8-7(9,10)6(12)3-1-5(11)2-4-6/h12H,1-4H2
• InChIKey: WQEVHVUXWMPHQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxy-4-(trifluoromethyl)cyclohexan-1-one
• IUPAC Traditional name: 4-hydroxy-4-(trifluoromethyl)cyclohexan-1-one
• Synonyms: 4-hydroxy-4-(trifluoromethyl)cyclohexan-1-one

Database IDs

• MDL Number: MFCD18917407
• PubChem SID: 164331641
• PubChem CID: 20035142

CALCULATED PROPERTIES

• Acid pKa: 11.221498
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.9803399
• LogD (pH = 7.4): 0.9802753
• Log P: 0.98034066
• Molar Refractivity: 35.2566 cm^3
• Polarizability: 13.234651 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 123 - 125°C
• Hydrophobicity(logP): -0.529

Product Information

• Purity: 95%