2-fluoro-1H-imidazole

• ChemBase ID: 54674
• Molecular Formular: C3H3FN2
• Molecular Mass: 86.0677232
• Monoisotopic Mass: 86.02802633
• SMILES: c1(ncc[nH]1)F
• Canonical SMILES: Fc1ncc[nH]1
• InChI: InChI=1S/C3H3FN2/c4-3-5-1-2-6-3/h1-2H,(H,5,6)
• InChIKey: LNFZAUNJFRYZLE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-fluoro-1H-imidazole
• IUPAC Traditional name: 2-fluoro-1H-imidazole
• Synonyms: 2-Fluoro-1H-imidazole

Database IDs

• CAS Number: 57212-34-7
• MDL Number: MFCD11215484
• PubChem SID: 162059437
• PubChem CID: 559542

CALCULATED PROPERTIES

• Acid pKa: 8.842152
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.48041165
• LogD (pH = 7.4): 0.46636322
• Log P: 0.48120087
• Molar Refractivity: 19.4037 cm^3
• Polarizability: 6.9380145 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%