2-(4-fluoro-3-methylphenyl)-1H-imidazole hydrochloride

• ChemBase ID: 277900
• Molecular Formular: C10H10ClFN2
• Molecular Mass: 212.6512032
• Monoisotopic Mass: 212.05165423
• SMILES: c1(ncc[nH]1)c1cc(c(cc1)F)C.Cl
• Canonical SMILES: Fc1ccc(cc1C)c1ncc[nH]1.Cl
• InChI: InChI=1S/C10H9FN2.ClH/c1-7-6-8(2-3-9(7)11)10-12-4-5-13-10;/h2-6H,1H3,(H,12,13);1H
• InChIKey: OOBWGLZDZPTWJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-fluoro-3-methylphenyl)-1H-imidazole hydrochloride
• IUPAC Traditional name: 2-(4-fluoro-3-methylphenyl)-1H-imidazole hydrochloride
• Synonyms: 2-(4-fluoro-3-methylphenyl)-1H-imidazole hydrochloride

Database IDs

• MDL Number: MFCD19982447
• PubChem SID: 164333810
• PubChem CID: 53534932

CALCULATED PROPERTIES

• Acid pKa: 12.706522
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.840409
• LogD (pH = 7.4): 2.503123
• Log P: 2.5356693
• Molar Refractivity: 59.372 cm^3
• Polarizability: 18.817785 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 242 - 244°C
• Hydrophobicity(logP): 2.732

Product Information

• Purity: 95%