2-iodo-1H-1,3-benzodiazole

• ChemBase ID: 301262
• Molecular Formular: C7H5IN2
• Molecular Mass: 244.03247
• Monoisotopic Mass: 243.94974617
• SMILES: c1ccc2c(c1)[nH]c(n2)I
• Canonical SMILES: Ic1nc2c([nH]1)cccc2
• InChI: InChI=1S/C7H5IN2/c8-7-9-5-3-1-2-4-6(5)10-7/h1-4H,(H,9,10)
• InChIKey: ZROZRIKRPGMZBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-iodo-1H-1,3-benzodiazole
• IUPAC Traditional name: 2-iodo-1H-1,3-benzodiazole
• Synonyms: 2-Iodobenzimidazole; 2-IODO-1H-BENZOIMIDAZOLE

Database IDs

• CAS Number: 27692-04-2
• MDL Number: MFCD04114571

CALCULATED PROPERTIES

• Acid pKa: 10.123486
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.3034532
• LogD (pH = 7.4): 2.3100154
• Log P: 2.3108287
• Molar Refractivity: 47.1989 cm^3
• Polarizability: 19.860495 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Light Sensitive
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: 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: 98%