9H-fluoren-1-ol

• ChemBase ID: 169040
• Molecular Formular: C13H10O
• Molecular Mass: 182.2179
• Monoisotopic Mass: 182.07316494
• SMILES: c1cccc2c1Cc1c2cccc1O
• Canonical SMILES: Oc1cccc2c1Cc1c2cccc1
• InChI: InChI=1S/C13H10O/c14-13-7-3-6-11-10-5-2-1-4-9(10)8-12(11)13/h1-7,14H,8H2
• InChIKey: PWFLISNWYDWJHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9H-fluoren-1-ol
• IUPAC Traditional name: fluorenol
• Synonyms: 1-Hydroxyfluorene; NSC 51310; 9H-Fluoren-1-ol; Fluoren-1-ol

Database IDs

• CAS Number: 6344-61-2
• PubChem SID: 162263172
• PubChem CID: 96087

CALCULATED PROPERTIES

• Acid pKa: 9.927662
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.435438
• LogD (pH = 7.4): 3.434175
• Log P: 3.4354541
• Molar Refractivity: 56.8543 cm^3
• Polarizability: 23.022226 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - F462450

A metabolite of the PAH micropollutant Fluorene (F462002) with potential mutagenic effects. It is used as biomarkers to evaluate exposure to PAHs and environmental tobacco smoke in general population.

REFERENCES

• Gmeiner, G. et al.: J. Chrom. B Anal. Technol. Biomed. LIfe Sci., 766, 209 (2002)
• Aquilina, N.J. et al.: Env. Int., 36, 763 (2002)