5-bromo-3-chloro-1H-indazole

• ChemBase ID: 50844
• Molecular Formular: C7H4BrClN2
• Molecular Mass: 231.47706
• Monoisotopic Mass: 229.92463782
• SMILES: c12c(n[nH]c1ccc(c2)Br)Cl
• Canonical SMILES: Brc1ccc2c(c1)c(Cl)n[nH]2
• InChI: InChI=1S/C7H4BrClN2/c8-4-1-2-6-5(3-4)7(9)11-10-6/h1-3H,(H,10,11)
• InChIKey: SWJXMRPKABLFAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-3-chloro-1H-indazole
• IUPAC Traditional name: 5-bromo-3-chloro-1H-indazole
• Synonyms: 5-Bromo-3-chloro-1H-indazole; 5-Bromo-3-chloro-1H-indazole 95%

Database IDs

• CAS Number: 36760-19-7
• MDL Number: MFCD06738284
• PubChem SID: 162055607
• PubChem CID: 24728237

CALCULATED PROPERTIES

• Acid pKa: 11.523537
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.889281
• LogD (pH = 7.4): 2.8892503
• Log P: 2.8892822
• Molar Refractivity: 49.562 cm^3
• Polarizability: 19.39795 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%; 95+%; 98%