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

• ChemBase编号: 177891
• 分子式: C8H8O
• 平均质量: 120.14852
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: (2R)-2-(^2H₅)phenyloxirane
• IUPAC传统名: (2R)-2-(^2H₅)phenyloxirane
• 别名: (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

登记号

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

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 1.7372646
• LogD (pH = 7.4): 1.7372646
• Log P: 1.7372646
• 摩尔折射率: 35.3263 cm^3
• 极化性: 13.999424 Å^3
• 极化表面积: 12.53 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - S687802

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

参考文献

• 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)