(2H9)pyren-1-ol

• ChemBase ID: 171237
• Molecular Formular: C16H10O
• Molecular Mass: 218.25
• Monoisotopic Mass: 218.07316494
• SMILES: c12cccc3c1c1c(cc3)ccc(c1cc2)O
• Canonical SMILES: Oc1ccc2c3c1ccc1c3c(cc2)ccc1
• InChI: InChI=1S/C16H10O/c17-14-9-7-12-5-4-10-2-1-3-11-6-8-13(14)16(12)15(10)11/h1-9,17H
• InChIKey: BIJNHUAPTJVVNQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (^2H₉)pyren-1-ol
• IUPAC Traditional name: (^2H₉)pyren-1-ol
• Synonyms: 1-Pyrenol-d9; 1-Pyren-2,3,4,5,6,7,8,9,10-d9-ol; 1-Hydroxypyrene-d9

Database IDs

• CAS Number: 132603-37-3
• PubChem SID: 164227147
• PubChem CID: 12986428

CALCULATED PROPERTIES

• Acid pKa: 9.496266
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.9803185
• LogD (pH = 7.4): 3.9769182
• Log P: 3.9803622
• Molar Refractivity: 68.7035 cm^3
• Polarizability: 30.47762 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; DMSO; Methanol; Toluene
• Apperance: White to Off-White Solid
• Melting Point: 165-168°C

Safety Information

• Storage Condition: -20°C Freezer
• Storage Warning: May be Light Sensitive

DETAILS

Toronto Research Chemicals - H952702

Found in humane urine after exposure to coal tar and a coal derived product.

REFERENCES

• Jongeneelen, F.J., et al.: Int. Arch. Occup. Environ. Health, 57, 47 (1985)