2-fluorocyclohexa-2,5-diene-1,4-dione

• ChemBase ID: 99869
• Molecular Formular: C6H3FO2
• Molecular Mass: 126.0852232
• Monoisotopic Mass: 126.01170756
• SMILES: O=C1C(=CC(=O)C=C1)F
• Canonical SMILES: O=C1C=CC(=O)C(=C1)F
• InChI: InChI=1S/C6H3FO2/c7-5-3-4(8)1-2-6(5)9/h1-3H
• InChIKey: XHKUTQNVGAHLPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-fluorocyclohexa-2,5-diene-1,4-dione
• IUPAC Traditional name: 2-fluorocyclohexa-2,5-diene-1,4-dione
• Synonyms: 2-Fluoro-2,5-cyclohexadiene-1,4-dione; 2-Fluoro-1,4-benzoquinone

Database IDs

• CAS Number: 367-28-2
• MDL Number: MFCD09763691
• PubChem SID: 162086116
• PubChem CID: 14795056

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.9517234
• LogD (pH = 7.4): 0.9517234
• Log P: 0.9517234
• Molar Refractivity: 31.2317 cm^3
• Polarizability: 10.552209 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant