phenanthren-9-ol

• ChemBase ID: 150936
• Molecular Formular: C14H10O
• Molecular Mass: 194.2286
• Monoisotopic Mass: 194.07316494
• SMILES: c1ccc2c(c1)cc(c1c2cccc1)O
• Canonical SMILES: Oc1cc2ccccc2c2c1cccc2
• InChI: InChI=1S/C14H10O/c15-14-9-10-5-1-2-6-11(10)12-7-3-4-8-13(12)14/h1-9,15H
• InChIKey: DZKIUEHLEXLYKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: phenanthren-9-ol
• IUPAC Traditional name: 9-phenanthrol
• Synonyms: 9-Phenanthrenol; NSC 50554; 9-Phenanthrol; 9-Hydroxyphenanthrene; 9-Phenanthrol; 9-羟基菲; 9-菲酚

Database IDs

• CAS Number: 484-17-3
• EC Number: 207-602-4
• MDL Number: MFCD00082298
• PubChem SID: 162245095; 24852666
• PubChem CID: 10229

CALCULATED PROPERTIES

• Acid pKa: 9.3747015
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.6485765
• LogD (pH = 7.4): 3.6440842
• Log P: 3.648634
• Molar Refractivity: 60.9393 cm^3
• Polarizability: 26.21194 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; DMSO
• Apperance: Brown Solid
• Melting Point: 139-143 °C(lit.); 143-146°C

Safety Information

• Storage Condition: Refrigerator
• RTECS: SF8288000
• 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

• Grade: technical grade
• Empirical Formula (Hill Notation): C14H10O

DETAILS

Sigma Aldrich - 211281

Packaging
1, 5 g in glass bottle

Toronto Research Chemicals - P295020

A metabolite of Phenanthrene.

REFERENCES

• Boyland, E., et al.: Biochem. J., 84, 564 (1962)
• Hamada, S., et al.: Mutat. Res., 495, 127 (1962)
• Shimada, T., et al.: Drug Metab. Dispos., 29, 1176 (1962)
• Moennikes, O., et al.: Cancer Res., 64, 4707 (1962)
• Albig, A., et al.: Mol. Biol. Cell., 16, 60