5,6-dibromo-1H-indole

• ChemBase ID: 292393
• Molecular Formular: C8H5Br2N
• Molecular Mass: 274.94
• Monoisotopic Mass: 272.87887317
• SMILES: Brc1cc2c(cc[nH]2)cc1Br
• Canonical SMILES: Brc1cc2[nH]ccc2cc1Br
• InChI: InChI=1S/C8H5Br2N/c9-6-3-5-1-2-11-8(5)4-7(6)10/h1-4,11H
• InChIKey: RXYMGJXOXIECHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,6-dibromo-1H-indole
• IUPAC Traditional name: 5,6-dibromo-1H-indole
• Synonyms: 5,6-Dibromo-1H-indole

Database IDs

• CAS Number: 854923-38-9
• PubChem SID: 180677924
• PubChem CID: 17955302

CALCULATED PROPERTIES

• Acid pKa: 16.071232
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 3.609513
• LogD (pH = 7.4): 3.609513
• Log P: 3.609513
• Molar Refractivity: 52.3901 cm^3
• Polarizability: 21.163637 Å^3
• Polar Surface Area: 15.79 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%