2-(bromomethyl)-1H-imidazole

• ChemBase ID: 798366
• Molecular Formular: C4H5BrN2
• Molecular Mass: 160.9999
• Monoisotopic Mass: 159.96361017
• SMILES: [nH]1c(ncc1)CBr
• Canonical SMILES: BrCc1ncc[nH]1
• InChI: InChI=1S/C4H5BrN2/c5-3-4-6-1-2-7-4/h1-2H,3H2,(H,6,7)
• InChIKey: JMIPWQWATHJTMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(bromomethyl)-1H-imidazole
• IUPAC Traditional name: 2-(bromomethyl)-1H-imidazole
• Synonyms: 2-(bromomethyl)imidazole

Database IDs

• CAS Number: 735273-40-2

CALCULATED PROPERTIES

• Acid pKa: 12.712952
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.017275607
• LogD (pH = 7.4): 0.66975766
• Log P: 0.7006796
• Molar Refractivity: 31.1902 cm^3
• Polarizability: 11.855344 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%