4-bromo-6-chloro-1H-indazole

• ChemBase ID: 294461
• Molecular Formular: C7H4BrClN2
• Molecular Mass: 231.47706
• Monoisotopic Mass: 229.92463782
• SMILES: Clc1cc(Br)c2cn[nH]c2c1
• Canonical SMILES: Clc1cc(Br)c2c(c1)[nH]nc2
• InChI: InChI=1S/C7H4BrClN2/c8-6-1-4(9)2-7-5(6)3-10-11-7/h1-3H,(H,10,11)
• InChIKey: KCDKINCUTSIQAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-6-chloro-1H-indazole
• IUPAC Traditional name: 4-bromo-6-chloro-1H-indazole
• Synonyms: 4-Bromo-6-chloro-1H-indazole

Database IDs

• CAS Number: 885519-03-9
• MDL Number: MFCD07781352
• PubChem SID: 180679992
• PubChem CID: 24728100

CALCULATED PROPERTIES

• Acid pKa: 11.201982
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.6690907
• LogD (pH = 7.4): 2.669038
• Log P: 2.669105
• Molar Refractivity: 48.5007 cm^3
• Polarizability: 19.325344 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 97%