5-iodo-1H-1,2,3-benzotriazole

• ChemBase ID: 810721
• Molecular Formular: C6H4IN3
• Molecular Mass: 245.02053
• Monoisotopic Mass: 244.94499514
• SMILES: c12[nH]nnc1cc(cc2)I
• Canonical SMILES: Ic1ccc2c(c1)nn[nH]2
• InChI: InChI=1S/C6H4IN3/c7-4-1-2-5-6(3-4)9-10-8-5/h1-3H,(H,8,9,10)
• InChIKey: RYZPERQXTLCUPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-iodo-1H-1,2,3-benzotriazole
• IUPAC Traditional name: 5-iodo-1H-1,2,3-benzotriazole
• Synonyms: 5-IODO-1H-BENZOTRIAZOLE

Database IDs

• CAS Number: 302799-71-9

CALCULATED PROPERTIES

• Acid pKa: 8.54391
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.2298405
• LogD (pH = 7.4): 2.2008767
• Log P: 2.2302268
• Molar Refractivity: 47.4206 cm^3
• Polarizability: 18.912382 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%