2,4,6-trichlorophenol

• ChemBase编号: 104731
• 分子式: C6H3Cl3O
• 平均质量: 197.44642
• 单一同位素质量: 195.92494776
• SMILES: Oc1c(Cl)cc(Cl)cc1Cl
• Canonical SMILES: Clc1cc(Cl)c(c(c1)Cl)O
• InChI: InChI=1S/C6H3Cl3O/c7-3-1-4(8)6(10)5(9)2-3/h1-2,10H
• InChIKey: LINPIYWFGCPVIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,4,6-trichlorophenol
• IUPAC传统名: 2,4,6-trichlorophenol
• 别名: 2,4,6-三氯苯酚; 2,4,6-TRICHLOROPHENOL; 2,4,6-Trichlorophenol; 1,3,5-Trichloro-2-hydroxybenzene; 2,4,6-TCP; 2,4,6-Trichlorophenol; BTS 45186; Dowicide 2S; Omal; Phenachlor; NSC 2165

登记号

• CAS号: 88-06-2
• EC号: 604-018-00-5; 201-795-9
• MDL号: MFCD00002172
• Beilstein号: 776729
• 默克索引号: 149644
• PubChem SID: 24899069; 162093336; 24862519; 24900294; 24872034
• PubChem CID: 6914
• Chemspider ID: 6648
• 维基百科标题: 2,4,6-Trichlorophenol

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: Chloroform; Methanol
• 外观: White to Off-White Low Melting Solid; white to slightly brown; yellow-whitish lumps or powder
• 熔点: 63-68°C; 64-66 °C(lit.); 65-68 °C; 67-69°C; 69 °C
• 沸点: 245-246°C; 246 °C at 28 torr; 246 °C(lit.)
• 闪点: 99°C(210°F)
• 密度: 1.675; 1.675 g/cm^3
• 蒸汽压: 1 mmHg ( 76.5 °C)

安全信息

• 保存条件: Refrigerator
• RTECS编号: SN1575000
• 欧盟危险性物质标志: 环境危害性(Nature polluting) (N); X; 有害性(Harmful) (Xn)
• 联合国危险货物编号: 2020; UN2020
• 德国WGK号: 3
• 联合国危险货物等级: 6.1
• 联合国危险货物包装类别(PG): 3; III
• 危险公开号: 22-36/38-40-50/53; R22, R36, R38, R40, R50, R53
• 安全公开号: 36/37-60-61; S2, S36, S37, S60, S61
• TSCA收录: 是
• GHS危险品标识: GHS07; GHS08; GHS09
• GHS警示词: Warning
• GHS危险声明: H302-H315-H319-H351-H410; H351-H400-H410-H302-H315-H319
• GHS警示性声明: P273-P281-P305 + P351 + P338-P501; P280-P305+P351+P338-P302+P352-P321-P405-P501A
• 个人保护装置: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
• RID/ADR: UN 2020 6.1/PG 3

产品相关信息

• 纯度: ≥97.0% (GC); 98%
• 级别: analytical standard; PESTANAL®, analytical standard; purum
• 包装: ampule of 5000 mg; pkg of 1 g
• 线性分子式: Cl3C6H2OH

详细说明

MP Biomedicals - 02156985

Purity: 98%

Sigma Aldrich - T55301

包装
1 kg in glass bottle
50, 250 g in glass bottle

Sigma Aldrich - 91340

Physical form
硬块

Sigma Aldrich - 36543

法律信息
PESTANAL 注册商标 Sigma-Aldrich Laborchemikalien GmbH

Toronto Research Chemicals - T774150

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