5-bromo-7-chloro-1H-indole

• ChemBase ID: 797024
• Molecular Formular: C8H5BrClN
• Molecular Mass: 230.489
• Monoisotopic Mass: 228.92938885
• SMILES: c1cc2cc(cc(c2[nH]1)Cl)Br
• Canonical SMILES: Brc1cc(Cl)c2c(c1)cc[nH]2
• InChI: InChI=1S/C8H5BrClN/c9-6-3-5-1-2-11-8(5)7(10)4-6/h1-4,11H
• InChIKey: NBSOYBSYOOJMPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-7-chloro-1H-indole
• IUPAC Traditional name: 5-bromo-7-chloro-1H-indole
• Synonyms: 5-BroMo-7-chloro-1H-indole

Database IDs

• CAS Number: 180623-89-6

CALCULATED PROPERTIES

• Acid pKa: 15.272132
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 3.4448051
• LogD (pH = 7.4): 3.4448051
• Log P: 3.4448051
• Molar Refractivity: 49.5721 cm^3
• Polarizability: 20.159569 Å^3
• Polar Surface Area: 15.79 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%