7-bromo-5-chloro-1H-indazole

• ChemBase ID: 92065
• Molecular Formular: C7H4BrClN2
• Molecular Mass: 231.47706
• Monoisotopic Mass: 229.92463782
• SMILES: n1cc2c(c(cc(c2)Cl)Br)[nH]1
• Canonical SMILES: Clc1cc(Br)c2c(c1)cn[nH]2
• InChI: InChI=1S/C7H4BrClN2/c8-6-2-5(9)1-4-3-10-11-7(4)6/h1-3H,(H,10,11)
• InChIKey: CTXAUTRSBNWONT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-bromo-5-chloro-1H-indazole
• IUPAC Traditional name: 7-bromo-5-chloro-1H-indazole
• Synonyms: 7-Bromo-5-chloro-1H-indazole 97%

Database IDs

• CAS Number: 875305-86-5
• MDL Number: MFCD09258643
• PubChem SID: 162078763
• PubChem CID: 26967621

CALCULATED PROPERTIES

• Acid pKa: 12.601373
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.6690884
• LogD (pH = 7.4): 2.6691022
• Log P: 2.669105
• Molar Refractivity: 48.5007 cm^3
• Polarizability: 19.327482 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Light Sensitive/Keep Cold/Store under Argon