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

• ChemBase ID: 74675
• Molecular Formular: C10H7Br3N2
• Molecular Mass: 394.88798
• Monoisotopic Mass: 391.81593423
• SMILES: n1(c(c(nc1Br)Br)Br)Cc1ccccc1
• Canonical SMILES: Brc1nc(c(n1Cc1ccccc1)Br)Br
• InChI: InChI=1S/C10H7Br3N2/c11-8-9(12)15(10(13)14-8)6-7-4-2-1-3-5-7/h1-5H,6H2
• InChIKey: DPVXZXBHQWNJDP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-2,4,5-tribromo-1H-imidazole
• IUPAC Traditional name: 1-benzyl-2,4,5-tribromoimidazole
• Synonyms: 1-Benzyl-2,4,5-tribromo-1H-imidazole

Database IDs

• CAS Number: 31250-80-3
• MDL Number: MFCD03411958
• PubChem SID: 162039594
• PubChem CID: 2773241

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.3103437
• LogD (pH = 7.4): 4.3103743
• Log P: 4.3103747
• Molar Refractivity: 72.0167 cm^3
• Polarizability: 27.56381 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 60-62°C

Safety Information

• Storage Warning: Irritant/Keep Cold

Product Information

• Purity: 98%