1H-indol-3-ol

• ChemBase ID: 87902
• Molecular Formular: C8H7NO
• Molecular Mass: 133.14728
• Monoisotopic Mass: 133.05276385
• SMILES: [nH]1c2ccccc2c(c1)O
• Canonical SMILES: Oc1c[nH]c2c1cccc2
• InChI: InChI=1S/C8H7NO/c10-8-5-9-7-4-2-1-3-6(7)8/h1-5,9-10H
• InChIKey: PCKPVGOLPKLUHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1H-indol-3-ol
• IUPAC Traditional name: indoxyl
• Synonyms: 1H-Indol-3-ol; 3-Hydroxy-1H-indole; Indoxyl; 3-HYDROXYINDOLE

Database IDs

• CAS Number: 480-93-3
• MDL Number: MFCD02683932
• PubChem SID: 162074942
• PubChem CID: 50591
• CHEBI ID: 17840
• Chemspider ID: 45861
• KEGG ID: C05658
• Wikipedia Title: Indoxyl

CALCULATED PROPERTIES

• Acid pKa: 9.148721
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 1.7683465
• LogD (pH = 7.4): 1.760889
• Log P: 1.7684425
• Molar Refractivity: 39.1254 cm^3
• Polarizability: 16.181723 Å^3
• Polar Surface Area: 36.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 98%