4-iodo-1H-1,3-benzodiazole

• ChemBase ID: 798298
• Molecular Formular: C7H5IN2
• Molecular Mass: 244.03247
• Monoisotopic Mass: 243.94974617
• SMILES: c12[nH]cnc1c(ccc2)I
• Canonical SMILES: Ic1cccc2c1nc[nH]2
• InChI: InChI=1S/C7H5IN2/c8-5-2-1-3-6-7(5)10-4-9-6/h1-4H,(H,9,10)
• InChIKey: MOYBHUHLLQSMNP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-iodo-1H-1,3-benzodiazole
• IUPAC Traditional name: 4-iodo-1H-1,3-benzodiazole
• Synonyms: 4-iodo-1h-benzimidazole

Database IDs

• CAS Number: 51288-04-1

CALCULATED PROPERTIES

• Acid pKa: 11.967697
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.0593705
• LogD (pH = 7.4): 2.1864638
• Log P: 2.1884484
• Molar Refractivity: 48.331 cm^3
• Polarizability: 19.714922 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%