2,4,5-tribromo-1-methyl-1H-imidazole

• ChemBase ID: 74818
• Molecular Formular: C4H3Br3N2
• Molecular Mass: 318.79202
• Monoisotopic Mass: 315.78463411
• SMILES: n1(c(nc(c1Br)Br)Br)C
• Canonical SMILES: Brc1nc(c(n1C)Br)Br
• InChI: InChI=1S/C4H3Br3N2/c1-9-3(6)2(5)8-4(9)7/h1H3
• InChIKey: KAMDVXMJRMNDCQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4,5-tribromo-1-methyl-1H-imidazole
• IUPAC Traditional name: 2,4,5-tribromo-1-methylimidazole
• Synonyms: 2,4,5-Tribromo-1-methyl-1H-imidazole; 2,4,5-tribromo-1-methylimidazole

Database IDs

• CAS Number: 1003-91-4
• MDL Number: MFCD00955564
• PubChem SID: 162039736
• PubChem CID: 629187

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.585865
• LogD (pH = 7.4): 2.5859013
• Log P: 2.5859017
• Molar Refractivity: 47.4041 cm^3
• Polarizability: 18.490276 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 97%