6-bromo-1H-indol-3-ol

• ChemBase ID: 802250
• Molecular Formular: C8H6BrNO
• Molecular Mass: 212.04334
• Monoisotopic Mass: 210.96327582
• SMILES: c1c(c2ccc(cc2[nH]1)Br)O
• Canonical SMILES: Brc1ccc2c(c1)[nH]cc2O
• InChI: InChI=1S/C8H6BrNO/c9-5-1-2-6-7(3-5)10-4-8(6)11/h1-4,10-11H
• InChIKey: QWWXZNUEYOUPMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-1H-indol-3-ol
• IUPAC Traditional name: 6-bromo-1H-indol-3-ol
• Synonyms: 6-BROMO-1H-INDOL-3-OL

Database IDs

• CAS Number: 114224-27-0

CALCULATED PROPERTIES

• Acid pKa: 9.134785
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 2.537096
• LogD (pH = 7.4): 2.529398
• Log P: 2.5371952
• Molar Refractivity: 46.7482 cm^3
• Polarizability: 18.86593 Å^3
• Polar Surface Area: 36.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%