2,5-dibromo-1-methyl-1H-imidazole

• ChemBase ID: 74754
• Molecular Formular: C4H4Br2N2
• Molecular Mass: 239.89596
• Monoisotopic Mass: 237.87412214
• SMILES: n1(c(cnc1Br)Br)C
• Canonical SMILES: Brc1ncc(n1C)Br
• InChI: InChI=1S/C4H4Br2N2/c1-8-3(5)2-7-4(8)6/h2H,1H3
• InChIKey: WVCRXJDDBGDCTA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-dibromo-1-methyl-1H-imidazole
• IUPAC Traditional name: 2,5-dibromo-1-methylimidazole
• Synonyms: 2,5-Dibromo-1-methyl-1H-imidazole 98%; 2,5-Dibromo-N-methylimidazole; 2,5-Dibromo-1-methyl-1H-imidazole; 2,5-DIBROMO-1-METHYL-1H-IMIDAZOLE

Database IDs

• CAS Number: 53857-59-3
• MDL Number: MFCD01632217
• PubChem SID: 162039672
• PubChem CID: 2773360

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.6074526
• LogD (pH = 7.4): 1.6115743
• Log P: 1.6116271
• Molar Refractivity: 38.9391 cm^3
• Polarizability: 15.186791 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 68-72°C; 76-82 °C

Safety Information

• Storage Warning: Irritant/Keep Cold
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-37/38-41
• Safety Statements: 26-36/37/39
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H315-H318-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338

Product Information

• Purity: 96%; 98%
• Empirical Formula (Hill Notation): C4H4Br2N2

DETAILS

Sigma Aldrich - 738867

Packaging
1 g in glass bottle