2,3,5,6-テトラクロロフェノール
2,3,5,6-テトラクロロフェノール · 2,3,5,6-テトラクロロフェノール標準品 · 2,3,5,6‐テトラクロロフェノール標準品 · 2,3,5,6-テトラクロロフェノール, 非標識 · 2,3,5,6-テトラクロロフェノール 溶液 · NSC 407823 · 2,3,5,6-TCP · 2,3,5,6-TECP
識別子と物理属性
| CAS No. | 935-95-5 |
|---|---|
| 分子式 | C6H2Cl4O |
| 平均分子量 | 231.9 g/mol |
| 単同位体質量 | 229.885975 g/mol |
| SMILES | Oc1c(Cl)c(Cl)cc(Cl)c1Cl |
| InChIKey | KEWNKZNZRIAIAK-UHFFFAOYSA-N |
| PubChem CID | 13636 |
| ChEMBL | CHEMBL1606550 |
| ChEBI | CHEBI:52048 |
| EC No. | 213-310-8 |
| DTXSID | DTXSID2026101 |
| 現地名 | 2,3,5,6-テトラクロロフェノール |
化学・物理的性質
| XLogP | 3.9 |
|---|---|
| 極性表面積 | 20.2 |
| 水素結合供与体数 | 1 |
| 水素結合受容体数 | 1 |
| 回転可能結合数 | 0 |
| 重原子数 | 11 |
| 形式電荷 | 0 |
| 複雑度 | 129 |
| 融点 | 115-116℃ (isooctane ) |
| 沸点 | 331.59°C (rough estimate) |
| 密度 | 1.6 g/cm3 (60℃) |
| 屈折率 | 1.5133 (estimate) |
| 引火点 | 11 °C |
| 貯蔵条件 | APPROX 4°C |
| 溶解度 | Chloroform (Slightly), DMSO (Slightly), Methanol (Slightly)0.1g/L(25℃) |
| pKa（酸解離定数） | 5.09±0.20(Predicted) |
| BRN | 2049586 |
| ヘンリー定数 | 4.3×100 mol/(m3Pa) at 25℃, Mackay et al. (2006) |
| 主な用途 | 環境 |
| InChI | 1S/C6H2Cl4O/c7-2-1-3(8)5(10)6(11)4(2)9/h1,11H |
| InChIKey | KEWNKZNZRIAIAK-UHFFFAOYSA-N |
| SMILES | Oc1c(Cl)c(Cl)cc(Cl)c1Cl |
| CAS データベース | 935-95-5(CAS DataBase Reference) |
| EPAの化学物質情報 | 2,3,5,6-Tetrachlorophenol (935-95-5) |
化学的特性
Brown solid; phenol odor. Soluble in sodium hydroxide solutions and most organic solvents; insoluble in water.
安全性と法規制
| 水環境危害等級（WGK） | 3 |
|---|---|
| RTECS 番号 | SM9450000 |
| 輸送番号（UN） | UN 2020 6.1/PG 3 |
| 危険文句（R） | 25-37/38-41-39/23/24/25-23/24/25-11 |
| 危険表示 | T,F |
| 安全措置（S） | 26-39-45-36/37-16 |
| 危険等級 | Acute Tox. 3 OralAquatic Acute 1Aquatic Chronic 1STOT SE 3 |
| 貯蔵分類 | 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects |
| 有害物質データ | 935-95-5(Hazardous Substances Data) |
用途
使用
Fungicide, wood preservative.
一般的な説明
Leaflets (from ligroin) or light beige powder.
製法・合成法
調製方法
Chlorophenols are generally prepared by the chlorination of phenol. There are other routes of synthesis as through diazotizing p-chloroaniline or dechlorinating (by alkaline hydrolysis) 1,2,4,5-tetrachlorobenzene to yield 2,4,5-trichlorophenol (TCP). Polychlorinated dibenzo-p-dioxins can be formedduringthemanufacturingprocess of the chlorophenols. The amount formed depends on temperature and pressure process variability during production. The more notable toxic dioxin, 2,3,7,8-tetrachlorodibenzo-p-dioxin (2,3,7,8-TCDD), is formed during the production of 2,4,5- TCP. Laboratory reference standards of 2,3,7,8-TCDD are prepared by heating 2,4,5-TCP under alkaline conditions. All technical and formulated products containing 2,4,5-TCP are expected to be contaminated to varying degrees by this 2,3,7,8-TCDD by-product of the manufacturing process.
純化方法
Crystallise the phenol from pet ethers. The benzoate has m 136o (from EtOH). [Beilstein 6 II 182, 6 III 730, 6 IV 1025.]