2,4-diiodo-1H-imidazole

• ChemBase ID: 88786
• Molecular Formular: C3H2I2N2
• Molecular Mass: 319.87032
• Monoisotopic Mass: 319.83074407
• SMILES: [nH]1c(nc(c1)I)I
• Canonical SMILES: Ic1[nH]cc(n1)I
• InChI: InChI=1S/C3H2I2N2/c4-2-1-6-3(5)7-2/h1H,(H,6,7)
• InChIKey: VZSKMIVGFKARLQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-diiodo-1H-imidazole
• IUPAC Traditional name: 2,4-diiodo-1H-imidazole
• Synonyms: 2,4-Diiodo-1H-imidazole

Database IDs

• CAS Number: 19198-80-2
• MDL Number: MFCD09800593
• PubChem SID: 162075692
• PubChem CID: 12527371

CALCULATED PROPERTIES

• Acid pKa: 9.861684
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.8665546
• LogD (pH = 7.4): 1.8661774
• Log P: 1.8676325
• Molar Refractivity: 44.3138 cm^3
• Polarizability: 18.382902 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 184-186°C

Safety Information

• Storage Warning: Irritant/Keep Cold/Light Sensitive