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

• ChemBase ID: 98107
• Molecular Formular: C7H3BrClFN2
• Molecular Mass: 249.4675232
• Monoisotopic Mass: 247.91521601
• SMILES: [nH]1c2cc(c(cc2c(n1)Cl)F)Br
• Canonical SMILES: Brc1cc2[nH]nc(c2cc1F)Cl
• InChI: InChI=1S/C7H3BrClFN2/c8-4-2-6-3(1-5(4)10)7(9)12-11-6/h1-2H,(H,11,12)
• InChIKey: CLYCEHXHPJNOCE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-3-chloro-5-fluoro-1H-indazole
• IUPAC Traditional name: 6-bromo-3-chloro-5-fluoro-1H-indazole
• Synonyms: 6-Bromo-3-chloro-5-fluoro-1H-indazole

Database IDs

• MDL Number: MFCD18384873
• PubChem SID: 162084570
• PubChem CID: 53395674

CALCULATED PROPERTIES

• Acid pKa: 12.939326
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.031983
• LogD (pH = 7.4): 3.031983
• Log P: 3.031984
• Molar Refractivity: 49.7784 cm^3
• Polarizability: 19.240429 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant/Light Sensitive