基本情報
- 標準SMILES
Oc1c(Cl)c(Cl)cc(Cl)c1Cl- InChIKey
KEWNKZNZRIAIAK-UHFFFAOYSA-N- 分子式
- C6H2Cl4O
- 平均分子量
- 231.9 g/mol
- 単同位体質量
- 229.885975
名称と識別子
- 優先名称
- 2,3,5,6-Tetrachlorophenol
- IUPAC
- 2,3,5,6-tetrachlorophenol
- 現地名
- 2,3,5,6-テトラクロロフェノール
- 英語名
- 2,3,5,6-Tetrachlorophenol
- 分子式
- C6H2Cl4O
- 分子量
- 231.89
名称と別名
名称をさらに表示
データベース識別子
- CAS
935-95-5- PubChem CID
- 13636
- DTXSID
DTXSID2026101- ChEMBL
CHEMBL1606550- ChEBI
CHEBI:52048- UNII
- SW5F2W8SDJ
- EC Number
- 213-310-8
- Nikkaji
- J50.177H
物性
構造計算による物性
- XLogP
- 3.9
- 極性表面積
- 20.2 Ų
- 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
物理化学的性質
- 融点
- 115 · 115-116℃ (isooctane )
- 沸点
- 331.59 °C · 331.59°C (rough estimate)
- 比重(密度)
- 1.6 g/cm3 · 1.6 g/cm3 (60℃)
- 屈折率
- 1.5133 · 1.5133 (estimate)
- 闪点
- 11 °C · 11 °C
- 貯蔵温度
- 4 °C · APPROX 4°C
- 溶解性
- Chloroform (Slightly), DMSO (Slightly), Methanol (Slightly)
- 酸解離定数(Pka)
- 5.09 · 5.09±0.20(Predicted)
- 水溶解度
- 0.1 g/L · 0.1g/L(25℃)
- BRN
- 2049586 · 2049586
- Henry's Law Constant
- 4.3 · 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 · 935-95-5(CAS DataBase Reference)
- EPAの化学物質情報
- 2 · 2,3,5,6-Tetrachlorophenol (935-95-5)
化学的性質
化学的特性Brown solid; phenol odor. Soluble in sodium hydroxide solutions and most organic solvents; insoluble in water.
安全と法規制
安全データ
- wgk
- 3
- rtecs
- SM9450000
- ridadr
- UN 2020 6.1/PG 3
- risk_code
- 25-37/38-41-39/23/24/25-23/24/25-11
- hazard_code
- T,F
- safety_code
- 26-39-45-36/37-16
- Hazard Classifications
- Acute Tox. 3 OralAquatic Acute 1Aquatic Chronic 1STOT SE 3
- ストレージクラス
- 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
- 有毒物質データの
- 935-95-5(Hazardous Substances Data)
化学と産業
応用分野
使用Fungicide, wood preservative.
一般的な説明Leaflets (from ligroin) or light beige powder.
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.]
上流・下流製品情報
上流原料
下流製品
サプライヤー50 社
補足説明
定義ChEBI: The 2,3,5,6-isomer of tetrachlorophenol
関連反応
関連ノート
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