2-chloro-5-iodo-1H-1,3-benzodiazole

• ChemBase ID: 64906
• Molecular Formular: C7H4ClIN2
• Molecular Mass: 278.47753
• Monoisotopic Mass: 277.91077382
• SMILES: c1(ccc2[nH]c(nc2c1)Cl)I
• Canonical SMILES: Ic1ccc2c(c1)nc([nH]2)Cl
• InChI: InChI=1S/C7H4ClIN2/c8-7-10-5-2-1-4(9)3-6(5)11-7/h1-3H,(H,10,11)
• InChIKey: YWAUZXYXCAWEDF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-5-iodo-1H-1,3-benzodiazole
• IUPAC Traditional name: 2-chloro-5-iodo-1H-1,3-benzodiazole
• Synonyms: 2-Chloro-5-iodo-1H-benzo[d]imidazole; 1H-BENZIMIDAZOLE, 2-CHLORO-5-IODO-

Database IDs

• CAS Number: 256518-97-5
• MDL Number: MFCD11044655
• PubChem SID: 162030645
• PubChem CID: 12071662

CALCULATED PROPERTIES

• Acid pKa: 9.343075
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.100703
• LogD (pH = 7.4): 3.0981243
• Log P: 3.1024628
• Molar Refractivity: 53.3569 cm^3
• Polarizability: 21.753193 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 97%