2,4-dibromo-5-(trifluoromethyl)-1H-imidazole

• ChemBase ID: 100840
• Molecular Formular: C4HBr2F3N2
• Molecular Mass: 293.8673496
• Monoisotopic Mass: 291.8458567
• SMILES: n1c(Br)[nH]c(c1Br)C(F)(F)F
• Canonical SMILES: Brc1nc([nH]c1C(F)(F)F)Br
• InChI: InChI=1S/C4HBr2F3N2/c5-2-1(4(7,8)9)10-3(6)11-2/h(H,10,11)
• InChIKey: JOTAIPGEZUZEEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dibromo-5-(trifluoromethyl)-1H-imidazole
• IUPAC Traditional name: 2,4-dibromo-5-(trifluoromethyl)-1H-imidazole
• Synonyms: 2,4-Dibromo-5-(trifluoromethyl)-1H-imidazole

Database IDs

• CAS Number: 81654-02-6
• MDL Number: MFCD08458161
• PubChem SID: 162087426
• PubChem CID: 10589847

CALCULATED PROPERTIES

• Acid pKa: 6.6195087
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.6631699
• LogD (pH = 7.4): 2.0842047
• Log P: 2.690967
• Molar Refractivity: 40.9538 cm^3
• Polarizability: 15.390635 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 162-164°C

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 97%