4-hydroxy-4-(trifluoromethyl)oxan-2-one

• ChemBase ID: 280238
• Molecular Formular: C6H7F3O3
• Molecular Mass: 184.1131896
• Monoisotopic Mass: 184.03472874
• SMILES: C(C1(CC(=O)OCC1)O)(F)(F)F
• Canonical SMILES: O=C1OCCC(C1)(O)C(F)(F)F
• InChI: InChI=1S/C6H7F3O3/c7-6(8,9)5(11)1-2-12-4(10)3-5/h11H,1-3H2
• InChIKey: VYHQZPKSTHSAFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxy-4-(trifluoromethyl)oxan-2-one
• IUPAC Traditional name: 4-hydroxy-4-(trifluoromethyl)oxan-2-one
• Synonyms: 4-hydroxy-4-(trifluoromethyl)tetrahydro-2H-pyran-2-one

Database IDs

• MDL Number: MFCD09702248
• PubChem SID: 180665769
• PubChem CID: 16228888

CALCULATED PROPERTIES

• Acid pKa: 10.905536
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.16937815
• LogD (pH = 7.4): 0.16924441
• Log P: 0.16937985
• Molar Refractivity: 31.7207 cm^3
• Polarizability: 12.3030815 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.361

Product Information

• Purity: 95%