2-bromo-1,5-dimethyl-1H-imidazole

• ChemBase ID: 76711
• Molecular Formular: C5H7BrN2
• Molecular Mass: 175.02648
• Monoisotopic Mass: 173.97926023
• SMILES: n1c(n(c(c1)C)C)Br
• Canonical SMILES: Cn1c(Br)ncc1C
• InChI: InChI=1S/C5H7BrN2/c1-4-3-7-5(6)8(4)2/h3H,1-2H3
• InChIKey: CQONRJOUCSSFLX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-1,5-dimethyl-1H-imidazole
• IUPAC Traditional name: 2-bromo-1,5-dimethylimidazole
• Synonyms: 2-Bromo-1,5-dimethyl-1H-imidazole

Database IDs

• CAS Number: 235426-31-0
• MDL Number: MFCD06659902
• PubChem SID: 162041614
• PubChem CID: 7204876

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.1977773
• LogD (pH = 7.4): 1.339851
• Log P: 1.3420804
• Molar Refractivity: 36.684 cm^3
• Polarizability: 13.684207 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 40-42°C

Safety Information

• Storage Warning: Harmful

Product Information

• Purity: 98%