4,5-dibromo-1-methyl-1H-imidazole

• ChemBase ID: 74755
• Molecular Formular: C4H4Br2N2
• Molecular Mass: 239.89596
• Monoisotopic Mass: 237.87412214
• SMILES: n1(c(c(nc1)Br)Br)C
• Canonical SMILES: Cn1cnc(c1Br)Br
• InChI: InChI=1S/C4H4Br2N2/c1-8-2-7-3(5)4(8)6/h2H,1H3
• InChIKey: JGFCQTKCCPQLKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,5-dibromo-1-methyl-1H-imidazole
• IUPAC Traditional name: 4,5-dibromo-1-methylimidazole
• Synonyms: 4,5-Dibromo-1-methyl-1H-imidazole 98%; 4,5-dibromo-1-methylimidazole; 4,5-Dibromo-1-methyl-1H-imidazole; 4,5-二溴-1-甲基-1H-咪唑

Database IDs

• CAS Number: 1003-50-5
• MDL Number: MFCD00955568
• PubChem SID: 162039673
• PubChem CID: 2773362

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.5158727
• LogD (pH = 7.4): 1.5217589
• Log P: 1.5218346
• Molar Refractivity: 39.7793 cm^3
• Polarizability: 15.155799 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 78-82 °C

Safety Information

• Storage Warning: Irritant/Keep Cold
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-41
• Safety Statements: 26-39
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H318
• GHS Precautionary statements: P280-P305 + P351 + P338

Product Information

• Purity: 95%; 97%
• Empirical Formula (Hill Notation): C4H4Br2N2

DETAILS

Sigma Aldrich - 711276

Packaging
1 g in glass bottle