3-(trifluoromethyl)cyclohexan-1-one

• ChemBase ID: 9298
• Molecular Formular: C7H9F3O
• Molecular Mass: 166.1409696
• Monoisotopic Mass: 166.06054957
• SMILES: C1(=O)CC(CCC1)C(F)(F)F
• Canonical SMILES: O=C1CCCC(C1)C(F)(F)F
• InChI: InChI=1S/C7H9F3O/c8-7(9,10)5-2-1-3-6(11)4-5/h5H,1-4H2
• InChIKey: YHADNJOEQWBXAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(trifluoromethyl)cyclohexan-1-one
• IUPAC Traditional name: 3-(trifluoromethyl)cyclohexan-1-one
• Synonyms: 1-Oxo-3-(trifluoromethyl)cyclohexane; 3-(Trifluoromethyl)cyclohexan-1-one; 3-(Trifluoromethyl)cyclohexanone

Database IDs

• CAS Number: 585-36-4
• MDL Number: MFCD00034662
• PubChem SID: 160972605
• PubChem CID: 2779355

CALCULATED PROPERTIES

• Acid pKa: 14.270631
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.0525076
• LogD (pH = 7.4): 2.0525076
• Log P: 2.0525076
• Molar Refractivity: 33.6539 cm^3
• Polarizability: 12.487101 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 177-179°C; 61-62°C/20mm
• Refractive Index: 1.3964

Safety Information

• Storage Warning: Irritant; IRRITANT, FLAMMABLE
• TSCA Listed: false

Product Information

• Purity: 97%