5-bromo-6-chloro-1H-indole

• ChemBase ID: 290151
• Molecular Formular: C8H5BrClN
• Molecular Mass: 230.489
• Monoisotopic Mass: 228.92938885
• SMILES: Clc1cc2c(cc1Br)cc[nH]2
• Canonical SMILES: Brc1cc2cc[nH]c2cc1Cl
• InChI: InChI=1S/C8H5BrClN/c9-6-3-5-1-2-11-8(5)4-7(6)10/h1-4,11H
• InChIKey: SMZUROGBNBCCPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-6-chloro-1H-indole
• IUPAC Traditional name: 5-bromo-6-chloro-1H-indole
• Synonyms: 5-Bromo-6-chloro-1H-indole

Database IDs

• CAS Number: 122531-09-3
• MDL Number: MFCD11848566
• PubChem SID: 180675682
• PubChem CID: 14419619

CALCULATED PROPERTIES

• Acid pKa: 16.04462
• 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: 20.157862 Å^3
• Polar Surface Area: 15.79 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%