4-bromo-6-fluoro-1H-indole

• ChemBase ID: 65861
• Molecular Formular: C8H5BrFN
• Molecular Mass: 214.0344032
• Monoisotopic Mass: 212.95893939
• SMILES: c1c(cc2c(c1Br)cc[nH]2)F
• Canonical SMILES: Fc1cc(Br)c2c(c1)[nH]cc2
• InChI: InChI=1S/C8H5BrFN/c9-7-3-5(10)4-8-6(7)1-2-11-8/h1-4,11H
• InChIKey: DMOWKZSCECYXSE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-6-fluoro-1H-indole
• IUPAC Traditional name: 4-bromo-6-fluoro-1H-indole
• Synonyms: 4-Bromo-6-fluoro-1H-indole; 4-Bromo-6-fluoro-1H-indole; 4-Bromo-6-fluoroindole

Database IDs

• CAS Number: 885520-70-7
• MDL Number: MFCD08272203
• PubChem SID: 162031600
• PubChem CID: 24728173

CALCULATED PROPERTIES

• Acid pKa: 15.732815
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 2.9834623
• LogD (pH = 7.4): 2.9834623
• Log P: 2.9834623
• Molar Refractivity: 44.9837 cm^3
• Polarizability: 17.982147 Å^3
• Polar Surface Area: 15.79 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%; 98%

DETAILS

Toronto Research Chemicals - B684400

Halogentated indole derivative used in the preparation of PI3 kinase inhibitors.