1-(3-fluorophenyl)-1H-imidazole

• ChemBase ID: 9683
• Molecular Formular: C9H7FN2
• Molecular Mass: 162.1636832
• Monoisotopic Mass: 162.05932645
• SMILES: c1c(cc(cc1)n1cncc1)F
• Canonical SMILES: Fc1cccc(c1)n1cncc1
• InChI: InChI=1S/C9H7FN2/c10-8-2-1-3-9(6-8)12-5-4-11-7-12/h1-7H
• InChIKey: SQJDRLQZCRNMQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-fluorophenyl)-1H-imidazole
• IUPAC Traditional name: 1-(3-fluorophenyl)imidazole
• Synonyms: 1-(3-Fluorophenyl)imidazole; 1-(3-Fluorophenyl)imidazole 99%

Database IDs

• CAS Number: 25372-42-3
• MDL Number: MFCD00060486
• PubChem SID: 160972990
• PubChem CID: 2737472

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.75962657
• LogD (pH = 7.4): 1.362485
• Log P: 1.4004
• Molar Refractivity: 54.2228 cm^3
• Polarizability: 17.063087 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/0.1mm

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%