5-bromo-4-chloro-1H-indazole

• ChemBase ID: 64850
• Molecular Formular: C7H4BrClN2
• Molecular Mass: 231.47706
• Monoisotopic Mass: 229.92463782
• SMILES: c1(ccc2[nH]ncc2c1Cl)Br
• Canonical SMILES: Brc1ccc2c(c1Cl)cn[nH]2
• InChI: InChI=1S/C7H4BrClN2/c8-5-1-2-6-4(7(5)9)3-10-11-6/h1-3H,(H,10,11)
• InChIKey: GMGRNRQBEWCLKJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-4-chloro-1H-indazole
• IUPAC Traditional name: 5-bromo-4-chloro-1H-indazole
• Synonyms: 5-Bromo-4-chloro-1H-indazole

Database IDs

• CAS Number: 1082041-90-4
• MDL Number: MFCD11007933
• PubChem SID: 162030589
• PubChem CID: 45790030

CALCULATED PROPERTIES

• Molar Refractivity: 48.5007 cm^3
• Polarizability: 19.345314 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true
• Acid pKa: 13.257234
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.6690907
• LogD (pH = 7.4): 2.6691043
• Log P: 2.669105

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%