(2R)-2-(2H5)phenyloxirane

• ChemBase ID: 177891
• Molecular Formular: C8H8O
• Molecular Mass: 120.14852
• Monoisotopic Mass: 120.05751488
• SMILES: O1C[C@H]1c1ccccc1
• Canonical SMILES: O1C[C@H]1c1ccccc1
• InChI: InChI=1S/C8H8O/c1-2-4-7(5-3-1)8-6-9-8/h1-5,8H,6H2/t8-/m0/s1
• InChIKey: AWMVMTVKBNGEAK-QMMMGPOBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-(^2H₅)phenyloxirane
• IUPAC Traditional name: (2R)-2-(^2H₅)phenyloxirane
• Synonyms: (R)-Phenyl-d5-oxirane; (2R)-2-(Phenyl-d5)-oxirane; (R)-(+)-(Epoxyethyl)benzene-d5; (2R)-2-(Phenyl-d5)oxirane; (R)-Epoxystyrene-d5; (R)-Phenylethylene-d5 Oxide; (R)-(+)-Styrene-d5 Oxide

Database IDs

• CAS Number: 192506-02-8
• PubChem SID: 164233801
• PubChem CID: 71752248

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.7372646
• LogD (pH = 7.4): 1.7372646
• Log P: 1.7372646
• Molar Refractivity: 35.3263 cm^3
• Polarizability: 13.999424 Å^3
• Polar Surface Area: 12.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - S687802

A labelled main metabolite of Styrene (S687790), catalyzed by epoxide hydrolase.

REFERENCES

• Harvilchuck, J., et al.: Toxicol. Lett., 183, 28 (2008)
• Harvilchuck, J., et al.: Toxicol., 264, 171 (2008)
• Woo, J., et al.: App. Microbiol., Biotechnol., 82, 873 (2008)