4-fluorocyclohexan-1-one

• ChemBase ID: 63947
• Molecular Formular: C6H9FO
• Molecular Mass: 116.1334632
• Monoisotopic Mass: 116.06374313
• SMILES: C1(=O)CCC(CC1)F
• Canonical SMILES: FC1CCC(=O)CC1
• InChI: InChI=1S/C6H9FO/c7-5-1-3-6(8)4-2-5/h5H,1-4H2
• InChIKey: RYFSAMIAUWCFNT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-fluorocyclohexan-1-one
• IUPAC Traditional name: 4-fluorocyclohexan-1-one
• Synonyms: 4-Fluorocyclohexanone

Database IDs

• CAS Number: 68223-64-3
• MDL Number: MFCD11520472
• PubChem SID: 162029686
• PubChem CID: 11999997

CALCULATED PROPERTIES

• Acid pKa: 18.04708
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.99256754
• LogD (pH = 7.4): 0.99256754
• Log P: 0.99256754
• Molar Refractivity: 28.2248 cm^3
• Polarizability: 10.88039 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%