1H-inden-7-ol

• ChemBase ID: 170671
• Molecular Formular: C9H8O
• Molecular Mass: 132.15922
• Monoisotopic Mass: 132.05751488
• SMILES: c1ccc2c(c1O)CC=C2
• Canonical SMILES: Oc1cccc2c1CC=C2
• InChI: InChI=1S/C9H8O/c10-9-6-2-4-7-3-1-5-8(7)9/h1-4,6,10H,5H2
• InChIKey: FUQUKRRRVQQRRX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1H-inden-7-ol
• IUPAC Traditional name: 3H-inden-4-ol
• Synonyms: 7-Indenol; Inden-7-ol; 7-Hydroxyindene

Database IDs

• CAS Number: 2059-92-9
• PubChem SID: 164226581
• PubChem CID: 4157428

CALCULATED PROPERTIES

• Acid pKa: 9.2369995
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.3980653
• LogD (pH = 7.4): 2.3919072
• Log P: 2.3981445
• Molar Refractivity: 42.0367 cm^3
• Polarizability: 15.573809 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: White Crystalline Solid

DETAILS

Toronto Research Chemicals - H943500

A component of coal tar. Also a useful synthetic intermediate in the production of biomolecules.

REFERENCES

• Friedman, S. et al.: Tetrahedron, 21, 485-490 (1965)