2-ethenylphenol

• ChemBase ID: 179523
• Molecular Formular: C8H8O
• Molecular Mass: 120.14852
• Monoisotopic Mass: 120.05751488
• SMILES: c1ccc(c(c1)C=C)O
• Canonical SMILES: C=Cc1ccccc1O
• InChI: InChI=1S/C8H8O/c1-2-7-5-3-4-6-8(7)9/h2-6,9H,1H2
• InChIKey: JESXATFQYMPTNL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethenylphenol
• IUPAC Traditional name: 2-ethenylphenol
• Synonyms: o-Hydroxystyrene; o-Vinylphenol; α-Vinylphenol; 2-Vinylphenol; 2-Ethenylphenol; 2-Hydroxystyrene

Database IDs

• CAS Number: 695-84-1
• PubChem SID: 164235433
• PubChem CID: 135442

CALCULATED PROPERTIES

• Acid pKa: 9.405252
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.406329
• LogD (pH = 7.4): 2.4021382
• Log P: 2.4063826
• Molar Refractivity: 37.7252 cm^3
• Polarizability: 14.473078 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - V453300

An oxidative metabolite of Styrene (S687790).

REFERENCES

• Linhart, I. et al.: Chem. Res. Toxicol., 1, 251 (2010)
• Shen, S. et al.: Drug Metab. Disp., 38, 1934 (2010)
• Watabe, T. et al: Mutat. Res., 93, 45 (2010)