2,3,5,6-Tetrachlorophenol
2,3,5,6-테트라클로로페놀 · NSC 407823 · 2,3,5,6-TCP · 2,3,5,6-TECP · 2.3.5.6-Tetr · Fourchlorophenol · 2,3,5,6-tetrachloro-pheno · 2，3，5，6-Tetrachloropheno1
식별자 및 물리적 특성
| CAS No. | 935-95-5 |
|---|---|
| 분자식 | C6H2Cl4O |
| 평균 분자량 | 231.9 g/mol |
| 단동위원소 질량 | 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 |
| 현지명 | 2,3,5,6-테트라클로로페놀 |
화학 및 물리적 성질
| XLogP | 3.9 |
|---|---|
| 극성 표면적 | 20.2 |
| 수소 결합 공여자 수 | 1 |
| 수소 결합 수용자 수 | 1 |
| 회전 가능 결합 수 | 0 |
| 무거운 원자 수 | 11 |
| 형식 전하 | 0 |
| 복잡도 | 129 |
| 녹는점 | 115-116℃ (isooctane ) |
| 끓는 점 | 331.59°C (rough estimate) |
| 밀도 | 1.6 g/cm3 (60℃) |
| 굴절률 | 1.5133 (estimate) |
| 인화점 | 11 °C |
| 저장 조건 | APPROX 4°C |
| 용해도 | 클로로포름(약간 용해됨), DMSO(약간 용해됨), 메탄올(약간 용해됨) |
| pKa(산도 계수) | 5.09±0.20(Predicted) |
| 용해도 | 0.1g/L(25 ºC) |
| BRN | 2049586 |
| 헨리 상수 | 4.3×100 mol/(m3Pa) at 25℃, Mackay et al. (2006) |
| 주요 응용 | 환경 |
| 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 |
| EPA | 2,3,5,6-Tetrachlorophenol (935-95-5) |
화학적 성질
Brown solid; phenol odor. Soluble in sodium hydroxide solutions and most organic solvents; insoluble in water.
안전 및 규제
| 수질 위해 등급(WGK) | 3 |
|---|---|
| RTECS 번호 | SM9450000 |
| 운송 번호(UN) | UN 2020 6.1/PG 3 |
| 위험 문구(R) | 25-37/38-41-39/23/24/25-23/24/25-11 |
| 위험 표시 | T,F |
| 안전 문구(S) | 26-39-45-36/37-16 |
| 위험 등급 | Acute Tox. 3 OralAquatic Acute 1Aquatic Chronic 1STOT SE 3 |
| 저장 분류 | 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects |
| 유해 물질 데이터 | 935-95-5(Hazardous Substances Data) |
용도
용도
Fungicide, wood preservative.
일반 설명
Leaflets (from ligroin) or light beige powder.
제조 및 합성 방법
생산 방법
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.