6-iodo-1H-1,3-benzodiazole

• ChemBase ID: 294805
• Molecular Formular: C7H5IN2
• Molecular Mass: 244.03247
• Monoisotopic Mass: 243.94974617
• SMILES: Ic1cc2c(cc1)nc[nH]2
• Canonical SMILES: Ic1ccc2c(c1)[nH]cn2
• InChI: InChI=1S/C7H5IN2/c8-5-1-2-6-7(3-5)10-4-9-6/h1-4H,(H,9,10)
• InChIKey: NQDPBRYGCUYBJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-iodo-1H-1,3-benzodiazole; 5-iodo-1H-1,3-benzodiazole
• IUPAC Traditional name: 5-iodo-3H-1,3-benzodiazole; 5-iodo-1H-1,3-benzodiazole
• Synonyms: 6-Iodo-1H-benzo[d]imidazole; 5-IODO-1H-BENZIMIDAZOLE

Database IDs

• CAS Number: 78597-27-0
• MDL Number: MFCD13185224
• PubChem SID: 180680336
• PubChem CID: 14745409

CALCULATED PROPERTIES

• Acid pKa: 12.161796
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.8865931
• LogD (pH = 7.4): 2.1822047
• Log P: 2.1884484
• Molar Refractivity: 48.331 cm^3
• Polarizability: 19.703764 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%