4-(oxiran-2-yl)phenol

• ChemBase ID: 171087
• Molecular Formular: C8H8O2
• Molecular Mass: 136.14792
• Monoisotopic Mass: 136.0524295
• SMILES: c1c(ccc(c1)C1CO1)O
• Canonical SMILES: Oc1ccc(cc1)C1OC1
• InChI: InChI=1S/C8H8O2/c9-7-3-1-6(2-4-7)8-5-10-8/h1-4,8-9H,5H2
• InChIKey: BZENRVUXKMEUBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(oxiran-2-yl)phenol
• IUPAC Traditional name: 4-(oxiran-2-yl)phenol
• Synonyms: 4-(2-Oxiranyl)phenol; 4-Oxiranylphenol; 4-Hydroxystyrene Oxide; 2-(4-Hydroxyphenyl)oxirane

Database IDs

• CAS Number: 93835-83-7
• PubChem SID: 164226997
• PubChem CID: 125089

CALCULATED PROPERTIES

• Acid pKa: 9.47053
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.4336531
• LogD (pH = 7.4): 1.4300445
• Log P: 1.4336994
• Molar Refractivity: 37.3072 cm^3
• Polarizability: 14.570984 Å^3
• Polar Surface Area: 32.76 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - H950110

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

REFERENCES

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