5-(bromomethyl)-1H-imidazole

• ChemBase ID: 803943
• Molecular Formular: C4H5BrN2
• Molecular Mass: 160.9999
• Monoisotopic Mass: 159.96361017
• SMILES: [nH]1cncc1CBr
• Canonical SMILES: BrCc1cnc[nH]1
• InChI: InChI=1S/C4H5BrN2/c5-1-4-2-6-3-7-4/h2-3H,1H2,(H,6,7)
• InChIKey: HYFUIKONZIAHFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(bromomethyl)-1H-imidazole
• IUPAC Traditional name: 4-(bromomethyl)-3H-imidazole
• Synonyms: 5-(BROMOMETHYL)-1H-IMIDAZOLE

Database IDs

• CAS Number: 80733-10-4

CALCULATED PROPERTIES

• Acid pKa: 12.707705
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.032637104
• LogD (pH = 7.4): 0.49538428
• Log P: 0.54751426
• Molar Refractivity: 31.7407 cm^3
• Polarizability: 11.853956 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%