1-(4-fluorophenyl)-1H-imidazole

• ChemBase ID: 9684
• Molecular Formular: C9H7FN2
• Molecular Mass: 162.1636832
• Monoisotopic Mass: 162.05932645
• SMILES: c1(ccc(cc1)n1cncc1)F
• Canonical SMILES: Fc1ccc(cc1)n1cncc1
• InChI: InChI=1S/C9H7FN2/c10-8-1-3-9(4-2-8)12-6-5-11-7-12/h1-7H
• InChIKey: KKKSMWMXKUAZHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-fluorophenyl)-1H-imidazole
• IUPAC Traditional name: 1-(4-fluorophenyl)imidazole
• Synonyms: 1-(4-Fluorophenyl)imidazole; 1-Fluoro-4-(1H-imidazol-1-yl)benzene; 1-(4-Fluorophenyl)-1H-imidazole 99%

Database IDs

• CAS Number: 21441-24-7
• MDL Number: MFCD00060490
• PubChem SID: 160972991
• PubChem CID: 140833

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.75937074
• LogD (pH = 7.4): 1.3624253
• Log P: 1.4004
• Molar Refractivity: 54.2228 cm^3
• Polarizability: 17.060696 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 80°C/0.3mm

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 98%