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

• ChemBase ID: 64849
• Molecular Formular: C7H4BrClN2
• Molecular Mass: 231.47706
• Monoisotopic Mass: 229.92463782
• SMILES: c1(cc(c2[nH]ncc2c1)Cl)Br
• Canonical SMILES: Brc1cc(Cl)c2c(c1)cn[nH]2
• InChI: InChI=1S/C7H4BrClN2/c8-5-1-4-3-10-11-7(4)6(9)2-5/h1-3H,(H,10,11)
• InChIKey: IQSRPQLSDHXAIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 635712-44-6
• MDL Number: MFCD11044588
• PubChem SID: 162030588
• PubChem CID: 21102194

CALCULATED PROPERTIES

• Acid pKa: 12.431469
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.669085
• LogD (pH = 7.4): 2.6691008
• Log P: 2.669105
• Molar Refractivity: 48.5007 cm^3
• Polarizability: 19.339144 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: 97%