4,6-dibromo-1H-indole

• ChemBase ID: 810428
• Molecular Formular: C8H5Br2N
• Molecular Mass: 274.94
• Monoisotopic Mass: 272.87887317
• SMILES: c1cc2c(cc(cc2[nH]1)Br)Br
• Canonical SMILES: Brc1cc(Br)c2c(c1)[nH]cc2
• InChI: InChI=1S/C8H5Br2N/c9-5-3-7(10)6-1-2-11-8(6)4-5/h1-4,11H
• InChIKey: PXUDJVIHHHIEGO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,6-dibromo-1H-indole
• IUPAC Traditional name: 4,6-dibromo-1H-indole
• Synonyms: 4,6-DIBROMOINDOLE

Database IDs

• CAS Number: 99910-50-6

CALCULATED PROPERTIES

• Acid pKa: 15.870147
• 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: 21.161846 Å^3
• Polar Surface Area: 15.79 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%