4-iodo-1H-imidazole

• ChemBase ID: 64166
• Molecular Formular: C3H3IN2
• Molecular Mass: 193.97379
• Monoisotopic Mass: 193.93409611
• SMILES: [nH]1c(cnc1)I
• Canonical SMILES: Ic1cnc[nH]1
• InChI: InChI=1S/C3H3IN2/c4-3-1-5-2-6-3/h1-2H,(H,5,6)
• InChIKey: BHCMXJKPZOPRNN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-iodo-1H-imidazole; 5-iodo-1H-imidazole
• IUPAC Traditional name: 4-iodo-1H-imidazole; 4-iodo-3H-imidazole
• Synonyms: 4-Iodo-1H-imidazole; 4-Iodoimidazole; 4(5)-Iodoimidazole; 4-iodo-1H-Imidazole; 4(5)-Iodoimidazole; 4-Iodoimidazole; 5-Iodo-1H-imidazole; 4(5)-Iodoimidazole; 4(5)-碘咪唑

Database IDs

• CAS Number: 71759-89-2
• MDL Number: MFCD01632213
• Beilstein Number: 1616
• PubChem SID: 162029905
• PubChem CID: 606522

CALCULATED PROPERTIES

• Molar Refractivity: 32.0834 cm^3
• Polarizability: 12.633996 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true
• Acid pKa: 12.022129
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.7180039
• LogD (pH = 7.4): 0.8148351
• Log P: 0.8163079

PROPERTIES

Physical Property

• Solubility: Methanol; Partially Sol. in Water
• Apperance: White Solid
• Melting Point: 135-138°C; 136-137°C; 137-138°C

Safety Information

• Storage Condition: -20°C Freezer
• Storage Warning: IRRITANT; Irritant/Store under Argon/Light Sensitive; Light Sensitive
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 94%; 95%; 95+%; 98%

DETAILS

Toronto Research Chemicals - I708100

Imidazole rings are found in numberous natural compounds such as enzymes, nucleic acid, and alkaloids that play a role in biological processes.