2-fluoro-1-methyl-1H-imidazole

• ChemBase ID: 294273
• Molecular Formular: C4H5FN2
• Molecular Mass: 100.0943032
• Monoisotopic Mass: 100.04367639
• SMILES: Cn1ccnc1F
• Canonical SMILES: Cn1ccnc1F
• InChI: InChI=1S/C4H5FN2/c1-7-3-2-6-4(7)5/h2-3H,1H3
• InChIKey: RCDNIOXZELJKBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 66787-69-7
• PubChem SID: 180679804
• PubChem CID: 12458423

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.7044468
• LogD (pH = 7.4): 0.70487154
• Log P: 0.70487696
• Molar Refractivity: 24.3004 cm^3
• Polarizability: 8.664815 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%