2-(oxiran-2-yl)phenol

• ChemBase ID: 171086
• Molecular Formular: C8H8O2
• Molecular Mass: 136.14792
• Monoisotopic Mass: 136.0524295
• SMILES: c1ccc(c(c1)C1CO1)O
• Canonical SMILES: Oc1ccccc1C1CO1
• InChI: InChI=1S/C8H8O2/c9-7-4-2-1-3-6(7)8-5-10-8/h1-4,8-9H,5H2
• InChIKey: YPHJTEHZGLJVJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(oxiran-2-yl)phenol
• IUPAC Traditional name: 2-(oxiran-2-yl)phenol
• Synonyms: 2-(2-Oxiranyl)phenol; 2-Hydroxystyrene Oxide; 2-(2-Hydroxyphenyl)oxirane

Database IDs

• CAS Number: 250597-24-1
• PubChem SID: 164226996
• PubChem CID: 21881664

CALCULATED PROPERTIES

• Acid pKa: 9.065979
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.4335822
• LogD (pH = 7.4): 1.4244859
• Log P: 1.4336994
• Molar Refractivity: 37.3072 cm^3
• Polarizability: 14.571325 Å^3
• Polar Surface Area: 32.76 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - H950100

Used in the enzymic preparation of self-crosslinking hydroxyphenyl epoxy compounds.

REFERENCES

• Shigemasa, Y., et al.: Tetrahed. Lett., 30, 1277 (1989)