dimethyl 3-methyl-4-(methylsulfanyl)phenyl phosphate

• ChemBase编号: 168932
• 分子式: C10H15O4PS
• 平均质量: 262.262461
• 单一同位素质量: 262.04286659
• SMILES: c1cc(c(cc1OP(=O)(OC)OC)C)SC
• Canonical SMILES: CSc1ccc(cc1C)OP(=O)(OC)OC
• InChI: InChI=1S/C10H15O4PS/c1-8-7-9(5-6-10(8)16-4)14-15(11,12-2)13-3/h5-7H,1-4H3
• InChIKey: ZNRZGJAHNMGWQN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl 3-methyl-4-(methylsulfanyl)phenyl phosphate
• IUPAC传统名: dimethyl 3-methyl-4-(methylsulfanyl)phenyl phosphate
• 别名: Phosphoric Acid Dimethyl 3-methyl-4-(methylthio)phenyl Ester; Phosphoric Acid Dimethyl 4-(Methylthio)-m-tolyl Ester; Bayoxon; Fenoxon; Fenthion Oxon; Fenthoxon

登记号

• CAS号: 6552-12-1
• PubChem SID: 162263064
• PubChem CID: 23046

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 2.9133754
• LogD (pH = 7.4): 2.9133754
• Log P: 2.9133754
• 摩尔折射率: 65.6765 cm^3
• 极化性: 26.041445 Å^3
• 极化表面积: 44.76 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; Ethyl Acetate
• 外观: Clear Colourless Oil

安全信息

• 保存条件: -20°C Freezer, Under Inert Atmosphere

详细说明

Toronto Research Chemicals - F279000

A major metabolite of Fenthion (FEN). It is used as organophosphorus pesticides.

参考文献

• Buratti, F., et al.: Toxicol. Lett., 167, 245 (2006)
• Buratti, F., et al.: Drug Metab. Dispos., 33, 295 (2006)
• Buratti, F., et al.: Toxicology, 241, 33 (2006)