3-bromo-5-fluoro-1H-indazole

• ChemBase ID: 98416
• Molecular Formular: C7H4BrFN2
• Molecular Mass: 215.0224632
• Monoisotopic Mass: 213.95418836
• SMILES: [nH]1c2ccc(cc2c(n1)Br)F
• Canonical SMILES: Fc1ccc2c(c1)c(Br)n[nH]2
• InChI: InChI=1S/C7H4BrFN2/c8-7-5-3-4(9)1-2-6(5)10-11-7/h1-3H,(H,10,11)
• InChIKey: YIZLRCNXHKTBBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-5-fluoro-1H-indazole
• IUPAC Traditional name: 3-bromo-5-fluoro-1H-indazole
• Synonyms: 3-Bromo-5-fluoro-1H-indazole

Database IDs

• CAS Number: 885519-08-4
• MDL Number: MFCD07781639
• PubChem SID: 162084848
• PubChem CID: 24728238

CALCULATED PROPERTIES

• Acid pKa: 12.996341
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.4132833
• LogD (pH = 7.4): 2.413283
• Log P: 2.4132843
• Molar Refractivity: 44.7545 cm^3
• Polarizability: 17.234352 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant