2-(2,2-difluoroacetyl)cyclohexan-1-one

• ChemBase ID: 66181
• Molecular Formular: C8H10F2O2
• Molecular Mass: 176.1606064
• Monoisotopic Mass: 176.064886
• SMILES: C1(=O)C(CCCC1)C(=O)C(F)F
• Canonical SMILES: O=C1CCCCC1C(=O)C(F)F
• InChI: InChI=1S/C8H10F2O2/c9-8(10)7(12)5-3-1-2-4-6(5)11/h5,8H,1-4H2
• InChIKey: IFVACMSMOAHYOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,2-difluoroacetyl)cyclohexan-1-one
• IUPAC Traditional name: 2-(2,2-difluoroacetyl)cyclohexan-1-one
• Synonyms: 2-(2,2-Difluoroacetyl)cyclohexanone

Database IDs

• CAS Number: 149894-28-0
• MDL Number: MFCD07779546
• PubChem SID: 162031920
• PubChem CID: 15399273

CALCULATED PROPERTIES

• Polarizability: 14.543795 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 7.170986
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.9580798
• LogD (pH = 7.4): 1.5425289
• Log P: 1.9671726
• Molar Refractivity: 38.229 cm^3

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%