2,3,4,6-tetrachlorophenol

• ChemBase编号: 158148
• 分子式: C6H2Cl4O
• 平均质量: 231.89148
• 单一同位素质量: 229.8859754
• SMILES: c1c(c(c(c(c1Cl)Cl)Cl)O)Cl
• Canonical SMILES: Oc1c(Cl)cc(c(c1Cl)Cl)Cl
• InChI: InChI=1S/C6H2Cl4O/c7-2-1-3(8)6(11)5(10)4(2)9/h1,11H
• InChIKey: VGVRPFIJEJYOFN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,3,4,6-tetrachlorophenol
• IUPAC传统名: chlorophenols
• 别名: 2,3,4,6-四氯酚 溶液; 2,3,4,6-四氯酚; 2,3,4,6-Tetrachlorophenol solution; 2,3,4,6-Tetrachlorophenol; 2,3,4,6-Tetrachloro-phenol; 2,3,4,6-Tetrachlorophenate; Dowicide 6; NSC 2428; 2,4,5,6-Tetrachlorophenol (contains 10% pentachlorophenol)

登记号

• CAS号: 58-90-2
• EC号: 200-659-6; 200-402-8
• MDL号: MFCD00019979
• Beilstein号: 779754
• PubChem SID: 24869507; 162252284; 24871838; 24867777
• PubChem CID: 6028

理论计算性质

• Acid pKa: 5.4906034
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 3.7838848
• LogD (pH = 7.4): 2.4001274
• Log P: 4.0858593
• 摩尔折射率: 47.2581 cm^3
• 极化性: 18.765766 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
• 外观: White Solid
• 熔点: 62-64°C
• 闪点: 11 °C; 51.8 °F

安全信息

• 保存条件: Refrigerator
• RTECS编号: SM9275000
• 欧盟危险性物质标志: 易燃性(Flammable) (F); 环境危害性(Nature polluting) (N); 有毒(Toxic) (T)
• 联合国危险货物编号: 1230; 2020
• 德国WGK号: 1; 2; 3
• 联合国危险货物等级: 3; 6.1
• 联合国危险货物包装类别(PG): 2; 3
• 危险公开号: 11-23/24/25-39/23/24/25; 11-23/24/25-39/23/24/25-51/53; 25-36/38-50/53
• 安全公开号: 16-36/37-45-61; 26-28.2-37-45-60-61; 26-28-37-45-60-61; 7-16-36/37-45
• GHS危险品标识: GHS02; GHS06; GHS08; GHS09
• GHS警示词: Danger
• GHS危险声明: H225-H301-H311-H331-H370; H225-H301-H311-H331-H370-H411; H301 + H311-H315-H319-H410
• GHS警示性声明: P210-P260-P273-P280-P301 + P310-P311; P210-P260-P280-P301 + P310-P311; P273-P280-P301 + P310-P305 + P351 + P338-P312-P501
• 个人保护装置: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US); Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
• RID/ADR: UN 1230 3/PG 2; UN 2020 6.1/PG 3
• 保存温度: 2-8°C

产品相关信息

• 浓度: 100 ng/μL in methanol; 5000 μg/mL in methanol
• 级别: analytical standard; PESTANAL®, analytical standard
• 包装: ampule of 1 mL; ampule of 100 mg
• Empirical Formula (Hill Notation): C6H2Cl4O

详细说明

Sigma Aldrich - 45907

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

Sigma Aldrich - 36539

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

Toronto Research Chemicals - T291380

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

• Gulcan, H., et al.: Chem. Res. Toxicol., 21, 1503 (2008)
• Toropov, A., et al.: Bioorg. Med. Chem., 16, 5999 (2008)
• Franco, A., et al.: Envir. Toxicol. Chem., 28, 2018 (2008)
• Jensen, S., et al.: J. Agric. Food Chem., 57, 5872 (2008)