3-bromo-6-fluoro-1H-indazole

• ChemBase ID: 98417
• Molecular Formular: C7H4BrFN2
• Molecular Mass: 215.0224632
• Monoisotopic Mass: 213.95418836
• SMILES: [nH]1c2cc(ccc2c(n1)Br)F
• Canonical SMILES: Fc1ccc2c(c1)[nH]nc2Br
• InChI: InChI=1S/C7H4BrFN2/c8-7-5-2-1-4(9)3-6(5)10-11-7/h1-3H,(H,10,11)
• InChIKey: HXIMDHPWCHNHMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 885522-04-3
• MDL Number: MFCD07781603
• PubChem SID: 162084849
• PubChem CID: 24728216

CALCULATED PROPERTIES

• Acid pKa: 12.572921
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.4132836
• LogD (pH = 7.4): 2.4132814
• Log P: 2.4132843
• Molar Refractivity: 44.7545 cm^3
• Polarizability: 17.234308 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95+%