2,4,6-trichloro(1,2,3,4,5,6-13C6)phenol

• ChemBase编号: 178956
• 分子式: C6H3Cl3O
• 平均质量: 203.40234903
• 单一同位素质量: 201.94507678
• SMILES: [13cH]1[13c]([13cH][13c]([13c]([13c]1Cl)O)Cl)Cl
• Canonical SMILES: Cl[13c]1[13cH][13c](Cl)[13c]([13c]([13cH]1)Cl)O
• InChI: InChI=1S/C6H3Cl3O/c7-3-1-4(8)6(10)5(9)2-3/h1-2,10H/i1+1,2+1,3+1,4+1,5+1,6+1
• InChIKey: LINPIYWFGCPVIE-IDEBNGHGSA-N

名称和登记号

名称

• IUPAC标准名: 2,4,6-trichloro(1,2,3,4,5,6-^1^3C₆)phenol
• IUPAC传统名: 2,4,6-trichloro(1,2,3,4,5,6-^1^3C₆)phenol
• 别名: 1,3,5-Trichloro-2-hydroxybenzene-13C6; 2,4,6-TCP-13C6; 2,4,6-Trichlorophenol-13C6; BTS 45186-13C6; Dowicide 2S-13C6; Omal-13C6; Phenachlor-13C6; NSC 2165-13C6; 2,4,6-Trichlorophenol-13C6

登记号

• PubChem SID: 164234866
• PubChem CID: 71752705

理论计算性质

• Acid pKa: 5.991392
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 3.3615582
• LogD (pH = 7.4): 2.1401427
• Log P: 3.4818146
• 摩尔折射率: 42.4533 cm^3
• 极化性: 16.73305 Å^3
• 极化表面积: 20.23 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: DMSO; Methanol
• 外观: Off-White Solid
• 熔点: 63-68°C

安全信息

• 保存条件: Refrigerator

详细说明

Toronto Research Chemicals - T774152

Used as a broad range pesticide against insects, fungi, vegetation and bacteria. It has become a common environmental contaminant and probable human carcinogen.

参考文献

• Nunes, C., et al.: J. Env. Biol., 29, 733 (2008)
• Carucci, A., et al.: Water Sci. Technol., 58, 309 (2008)
• Fu, W., et al.: Env., Toxicol., Chem., 28, 1372 (2008)
• Osborne, R., et al.: Biochem., 48, 4231 (2008)
• Campoy, S., et al.: Env. Microbiol., 11, 99