pyren-1-ol

• ChemBase ID: 150611
• Molecular Formular: C16H10O
• Molecular Mass: 218.25
• Monoisotopic Mass: 218.07316494
• SMILES: c1cc2ccc3ccc(c4c3c2c(c1)cc4)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: pyren-1-ol
• IUPAC Traditional name: 1-hydroxypyrene
• Synonyms: 1-Pyrenol; 1-Hydroxypyrene; 1-Hydroxypyrene; 3-Hydroxypyrene; 3-Pyrenol; NSC 30968; 1-Hydroxypyrene; 1-羟基芘

Database IDs

• CAS Number: 5315-79-7
• MDL Number: MFCD00044543
• PubChem SID: 162244772; 24862229
• PubChem CID: 21387

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: 30.432716 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Ethanol; Methanol
• Apperance: Pale Yellow Solid
• Melting Point: 176-178°C; 179-182 °C(lit.)

Safety Information

• Storage Condition: Refrigerator
• Storage Warning: May be Light Sensitive
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C16H10O

DETAILS

Sigma Aldrich - 361518

Packaging
100, 500 mg in glass bottle
Other Notes
Tandem Mass Spectrometry data independently generated by Scripps Center for Metabolomics is available to view or download in PDF. 361518.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.

Toronto Research Chemicals - H952700

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)