4-(trifluoromethyl)cyclohexan-1-one

• ChemBase ID: 9302
• Molecular Formular: C7H9F3O
• Molecular Mass: 166.1409696
• Monoisotopic Mass: 166.06054957
• SMILES: C1CC(CCC1=O)C(F)(F)F
• Canonical SMILES: FC(C1CCC(=O)CC1)(F)F
• InChI: InChI=1S/C7H9F3O/c8-7(9,10)5-1-3-6(11)4-2-5/h5H,1-4H2
• InChIKey: IPQDZFUZVJKAKZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(trifluoromethyl)cyclohexan-1-one
• IUPAC Traditional name: 4-(trifluoromethyl)cyclohexan-1-one
• Synonyms: 1-Oxo-4-(trifluoromethyl)cyclohexane; 4-(Trifluoromethyl)cyclohexan-1-one 97%; 4-(trifluoromethyl)cyclohexan-1-one; 4-(Trifluoromethyl)cyclohexanone; 4-(Trifluoromethyl)cyclohexan-1-one

Database IDs

• CAS Number: 75091-99-5
• MDL Number: MFCD00102145
• PubChem SID: 160972609
• PubChem CID: 2777491

CALCULATED PROPERTIES

• Acid pKa: 18.90455
• 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: 12.487097 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 67-68°C/16mm
• Refractive Index: 1.396

Safety Information

• Storage Warning: Flammable/Harmful/Light Sensitive/Air Sensitive/Moisture Sensitive/Store under Argon/Keep Cold; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%