4-bromo-3-chloro-1H-indazole

• ChemBase ID: 50846
• Molecular Formular: C7H4BrClN2
• Molecular Mass: 231.47706
• Monoisotopic Mass: 229.92463782
• SMILES: n1c(c2c([nH]1)cccc2Br)Cl
• Canonical SMILES: Brc1cccc2c1c(Cl)n[nH]2
• InChI: InChI=1S/C7H4BrClN2/c8-4-2-1-3-5-6(4)7(9)11-10-5/h1-3H,(H,10,11)
• InChIKey: VEZIBLSUFZJVBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-3-chloro-1H-indazole
• IUPAC Traditional name: 4-bromo-3-chloro-1H-indazole
• Synonyms: 4-Bromo-3-chloro-1H-indazole

Database IDs

• CAS Number: 1000343-46-3
• MDL Number: MFCD09026985
• PubChem SID: 162055609
• PubChem CID: 24729254

CALCULATED PROPERTIES

• Acid pKa: 11.313
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.8892808
• LogD (pH = 7.4): 2.8892305
• Log P: 2.8892822
• Molar Refractivity: 49.562 cm^3
• Polarizability: 19.403603 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95+%; 98%