6-bromo-4-fluoro-1H-indazole

• ChemBase ID: 64848
• Molecular Formular: C7H4BrFN2
• Molecular Mass: 215.0224632
• Monoisotopic Mass: 213.95418836
• SMILES: c1c(cc2[nH]ncc2c1F)Br
• Canonical SMILES: Brc1cc(F)c2c(c1)[nH]nc2
• InChI: InChI=1S/C7H4BrFN2/c8-4-1-6(9)5-3-10-11-7(5)2-4/h1-3H,(H,10,11)
• InChIKey: IHCPAAHPKILIIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-4-fluoro-1H-indazole
• IUPAC Traditional name: 6-bromo-4-fluoro-1H-indazole
• Synonyms: 6-Bromo-4-fluoro-1H-indazole

Database IDs

• CAS Number: 885520-23-0
• MDL Number: MFCD07781444
• PubChem SID: 162030587
• PubChem CID: 24728744

CALCULATED PROPERTIES

• Acid pKa: 12.993046
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.2077465
• LogD (pH = 7.4): 2.207761
• Log P: 2.2077622
• Molar Refractivity: 43.9123 cm^3
• Polarizability: 17.176582 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%