4-fluoro-1H-imidazole

• ChemBase ID: 169137
• Molecular Formular: C3H3FN2
• Molecular Mass: 86.0677232
• Monoisotopic Mass: 86.02802633
• SMILES: c1(c[nH]cn1)F
• Canonical SMILES: Fc1c[nH]cn1
• InChI: InChI=1S/C3H3FN2/c4-3-1-5-2-6-3/h1-2H,(H,5,6)
• InChIKey: HWUPTWDARIVICI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-fluoro-1H-imidazole
• IUPAC Traditional name: 4-fluoro-1H-imidazole
• Synonyms: 5-Fluoro-1H-imidazole; 4-Fluoro-1H-imidazole; 4-Fluoroimidazole; NSC 208718; 4-FI; 4-Fluoro-1H-imidazole

Database IDs

• CAS Number: 30086-17-0
• MDL Number: MFCD09835574
• PubChem SID: 162263269
• PubChem CID: 99297

CALCULATED PROPERTIES

• Acid pKa: 11.4688425
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.39118785
• LogD (pH = 7.4): 0.3913697
• Log P: 0.39140838
• Molar Refractivity: 20.2439 cm^3
• Polarizability: 6.9365125 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol
• Apperance: Off-White Solid
• Melting Point: 101-104°C
• Hydrophobicity(logP): 0.218

Safety Information

• Storage Condition: Refrigerator

Product Information

• Purity: 95%

DETAILS

Toronto Research Chemicals - F591950

4-Fluoro-1H-imidazole is an antiviral agent and inhibitor of polynucleotide biosynthesis.

REFERENCES

• De Clercq, E., et al.: Life Sci., 17, 187 (1975)