(2H9)-9H-fluoren-2-ol

• ChemBase ID: 170587
• Molecular Formular: C13H10O
• Molecular Mass: 182.2179
• Monoisotopic Mass: 182.07316494
• SMILES: c1ccc2c(c1)c1c(C2)cc(cc1)O
• Canonical SMILES: Oc1ccc2c(c1)Cc1c2cccc1
• InChI: InChI=1S/C13H10O/c14-11-5-6-13-10(8-11)7-9-3-1-2-4-12(9)13/h1-6,8,14H,7H2
• InChIKey: ZDOIAPGLORMKTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (^2H₉)-9H-fluoren-2-ol
• IUPAC Traditional name: (^2H₉)fluoren-2-ol
• Synonyms: 9H-Fluoren-2-ol-d9; Fluoren-2-ol-d9; 2-Hydroxy-9H-fluorene-d9; 2-Hydroxyfluorene-d9; NSC 26316-d9; NSC 31248-d9; 2-Hydroxy Fluorene-d9

Database IDs

• CAS Number: 922510-18-7
• PubChem SID: 164226497
• PubChem CID: 46781810

CALCULATED PROPERTIES

• Acid pKa: 9.921014
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.4354377
• LogD (pH = 7.4): 3.4341552
• Log P: 3.4354541
• Molar Refractivity: 56.8543 cm^3
• Polarizability: 23.139118 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Methanol
• Apperance: Off-White Solid
• Melting Point: 167-169°C

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - H942432

A labelled metabolite of polycyclic aromatic hydrocarbons in humans.

REFERENCES

• Jacob, J., et al.: Xenobiotica, 12, 45 (1982)
• Becher, G., et al.: Cancer Lett., 17, 301 (1982)
• Hoffmann, D., et al.: Cancer Treat. Res., 72, 1 (1982)
• Einolf, H., et al.: Chem. Res. Toxicol., 10, 609 (1982)