6-bromo-1H-indol-4-ol

• ChemBase ID: 810587
• Molecular Formular: C8H6BrNO
• Molecular Mass: 212.04334
• Monoisotopic Mass: 210.96327582
• SMILES: c1cc2c(cc(cc2[nH]1)Br)O
• Canonical SMILES: Brc1cc(O)c2c(c1)[nH]cc2
• InChI: InChI=1S/C8H6BrNO/c9-5-3-7-6(1-2-10-7)8(11)4-5/h1-4,10-11H
• InChIKey: HHYWLIRDFVYLRO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-1H-indol-4-ol
• IUPAC Traditional name: 6-bromo-1H-indol-4-ol
• Synonyms: 6-BROMO-4-HYDROXYINDOLE

Database IDs

• CAS Number: 885518-89-8

CALCULATED PROPERTIES

• Acid pKa: 8.1279125
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 2.5361805
• LogD (pH = 7.4): 2.4632657
• Log P: 2.5371952
• Molar Refractivity: 46.7482 cm^3
• Polarizability: 18.864485 Å^3
• Polar Surface Area: 36.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%