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

• ChemBase ID: 74761
• Molecular Formular: C4H4I2N2
• Molecular Mass: 333.8969
• Monoisotopic Mass: 333.84639414
• SMILES: n1(c(c(nc1)I)I)C
• Canonical SMILES: Cn1cnc(c1I)I
• InChI: InChI=1S/C4H4I2N2/c1-8-2-7-3(5)4(8)6/h2H,1H3
• InChIKey: LFQKCAODRSVYMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,5-diiodo-1-methyl-1H-imidazole
• IUPAC Traditional name: 4,5-diiodo-1-methylimidazole
• Synonyms: 4,5-Diiodo-1-methyl-1H-imidazole

Database IDs

• CAS Number: 37067-96-2
• MDL Number: MFCD03001336
• PubChem SID: 162039679
• PubChem CID: 332387

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.1943123
• LogD (pH = 7.4): 2.2030125
• Log P: 2.2031248
• Molar Refractivity: 48.6415 cm^3
• Polarizability: 19.994017 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 142-143°C

Safety Information

• Storage Warning: Irritant/Keep Cold

Product Information

• Purity: 98%