5,6-dichloro-1H-1,2,3-benzotriazole

• ChemBase ID: 244382
• Molecular Formular: C6H3Cl2N3
• Molecular Mass: 188.01412
• Monoisotopic Mass: 186.97040247
• SMILES: n1nc2c([nH]1)cc(c(c2)Cl)Cl
• Canonical SMILES: Clc1cc2[nH]nnc2cc1Cl
• InChI: InChI=1S/C6H3Cl2N3/c7-3-1-5-6(2-4(3)8)10-11-9-5/h1-2H,(H,9,10,11)
• InChIKey: HHEBHJLYNLALHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,6-dichloro-1H-1,2,3-benzotriazole
• IUPAC Traditional name: 5,6-dichloro-1H-1,2,3-benzotriazole
• Synonyms: 5,6-dichloro-1H-1,2,3-benzotriazole

Database IDs

• MDL Number: MFCD19243371
• PubChem SID: 164300292
• PubChem CID: 417428

CALCULATED PROPERTIES

• Acid pKa: 8.304604
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.5087037
• LogD (pH = 7.4): 2.4597075
• Log P: 2.5093715
• Molar Refractivity: 43.6677 cm^3
• Polarizability: 17.578453 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 249 - 251°C
• Hydrophobicity(logP): 2.714

Product Information

• Purity: 95%