4,7-dibromo-1H-indole

• ChemBase ID: 53096
• Molecular Formular: C8H5Br2N
• Molecular Mass: 274.94
• Monoisotopic Mass: 272.87887317
• SMILES: c1cc(c2c(c1Br)cc[nH]2)Br
• Canonical SMILES: Brc1ccc(c2c1[nH]cc2)Br
• InChI: InChI=1S/C8H5Br2N/c9-6-1-2-7(10)8-5(6)3-4-11-8/h1-4,11H
• InChIKey: LGHKXNCCGYOQRK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,7-dibromo-1H-indole
• IUPAC Traditional name: 4,7-dibromo-1H-indole
• Synonyms: 4,7-Dibromo-1H-indole

Database IDs

• CAS Number: 126811-31-2
• MDL Number: MFCD08272255
• PubChem SID: 162057859
• PubChem CID: 18752858

CALCULATED PROPERTIES

• Acid pKa: 15.231927
• 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: 21.16872 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%