3-ethenylphenol

• ChemBase ID: 179524
• Molecular Formular: C8H8O
• Molecular Mass: 120.14852
• Monoisotopic Mass: 120.05751488
• SMILES: c1cc(cc(c1)C=C)O
• Canonical SMILES: C=Cc1cccc(c1)O
• InChI: InChI=1S/C8H8O/c1-2-7-4-3-5-8(9)6-7/h2-6,9H,1H2
• InChIKey: YNGIFMKMDRDNBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethenylphenol
• IUPAC Traditional name: 3-ethenylphenol
• Synonyms: 3-Ethenylphenol; 3-Hydroxystyrene; m-Hydroxystyrene; m-Vinylphenol; m-Ethenylphenol; 3-Vinylphenol

Database IDs

• CAS Number: 620-18-8
• PubChem SID: 164235434
• PubChem CID: 3013921

CALCULATED PROPERTIES

• Acid pKa: 9.440965
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.4063332
• LogD (pH = 7.4): 2.4024715
• Log P: 2.4063826
• Molar Refractivity: 37.7252 cm^3
• Polarizability: 14.471588 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - V453305

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)