4-fluoro-2,1,3-benzoxadiazole

• ChemBase ID: 169089
• Molecular Formular: C6H3FN2O
• Molecular Mass: 138.0992232
• Monoisotopic Mass: 138.02294095
• SMILES: c1ccc2c(c1F)non2
• Canonical SMILES: Fc1cccc2c1non2
• InChI: InChI=1S/C6H3FN2O/c7-4-2-1-3-5-6(4)9-10-8-5/h1-3H
• InChIKey: QKZQJBBZKDVVFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-fluoro-2,1,3-benzoxadiazole
• IUPAC Traditional name: 4-fluoro-2,1,3-benzoxadiazole
• Synonyms: 4-Fluorobenzofurazan; 4-Fluoro-2,1,3-benzoxadiazole; 4-Fluoro-2,1,3-benzoxadiazole

Database IDs

• CAS Number: 29270-55-1
• PubChem SID: 162263221
• PubChem CID: 4607136

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.4659704
• LogD (pH = 7.4): 1.4659704
• Log P: 1.4659704
• Molar Refractivity: 32.3512 cm^3
• Polarizability: 12.680303 Å^3
• Polar Surface Area: 38.92 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ethanol; Methanol
• Apperance: Light Yellow Oil
• Boiling Point: 83°C/12mm

Safety Information

• Storage Condition: Amber Vial, Refrigerator

DETAILS

Toronto Research Chemicals - F588450

A fluorescence benzofurazan derivative.

REFERENCES

• Hiratsuka., T.,: J. Biol. Chem., 268, 24742 (1993)
• Treuheit, M.J., et al.: Anal. Biochem., 212, 138 (1993)
• Takeda., S., et al.: Trans. Mater. Res. Soc. Jpn., 15A, 509 (1993)
• Tukushima, T., et al.: Biomed. Chromatogr., 9, 10 (1993)
• Takeda., S., et al.: