2-(trifluoromethyl)cyclohexan-1-one

• ChemBase ID: 9309
• Molecular Formular: C7H9F3O
• Molecular Mass: 166.1409696
• Monoisotopic Mass: 166.06054957
• SMILES: C1(=O)C(CCCC1)C(F)(F)F
• Canonical SMILES: O=C1CCCCC1C(F)(F)F
• InChI: InChI=1S/C7H9F3O/c8-7(9,10)5-3-1-2-4-6(5)11/h5H,1-4H2
• InChIKey: RZSQHJQIBOWYSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(trifluoromethyl)cyclohexan-1-one
• IUPAC Traditional name: 2-(trifluoromethyl)cyclohexan-1-one
• Synonyms: 2-(Trifluoromethyl)cyclohexanone

Database IDs

• CAS Number: 56734-74-8
• MDL Number: MFCD00102125
• PubChem SID: 160972616
• PubChem CID: 2777488

CALCULATED PROPERTIES

• Acid pKa: 14.2371855
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.3956077
• LogD (pH = 7.4): 2.3956075
• Log P: 2.3956077
• Molar Refractivity: 33.7544 cm^3
• Polarizability: 12.487224 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 74°C/18mm

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%