6-bromo-3-chloro-1H-indazole

• ChemBase ID: 50843
• Molecular Formular: C7H4BrClN2
• Molecular Mass: 231.47706
• Monoisotopic Mass: 229.92463782
• SMILES: n1[nH]c2c(c1Cl)ccc(c2)Br
• Canonical SMILES: Brc1ccc2c(c1)[nH]nc2Cl
• InChI: InChI=1S/C7H4BrClN2/c8-4-1-2-5-6(3-4)10-11-7(5)9/h1-3H,(H,10,11)
• InChIKey: LDBXLSQSRZCYHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-3-chloro-1H-indazole
• IUPAC Traditional name: 6-bromo-3-chloro-1H-indazole
• Synonyms: 6-Bromo-3-chloro-1H-indazole

Database IDs

• CAS Number: 885271-78-3
• MDL Number: MFCD06738283
• PubChem SID: 162055606
• PubChem CID: 24728895

CALCULATED PROPERTIES

• Acid pKa: 11.228087
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.8892806
• LogD (pH = 7.4): 2.8892193
• Log P: 2.8892822
• Molar Refractivity: 49.562 cm^3
• Polarizability: 19.398033 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

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

Product Information

• Purity: >95%; 95+%; 98%