테트라클로로카테콜

Tetrachlorocatechol

HCID 14537CAS 1198-55-6

기본 정보

표준 SMILES: Oc1c(O)c(Cl)c(Cl)c(Cl)c1Cl
InChIKey: RRBMVWQICIXSEO-UHFFFAOYSA-N
분자식: C6H2Cl4O2
평균 분자량: 247.9 g/mol
단동위원소 질량: 245.88089002

개요

Tetrachlorocatechol is a chlorocatechol that is catechol in which all of the hydrogens attached to the benzene ring are replaced by chlorines. It is a chlorocatechol and a tetrachlorobenzene. It is functionally related to a 1,2,3,4-tetrachlorobenzene.

이름 및 식별자

우선 이름: Tetrachlorocatechol
IUPAC: 3,4,5,6-tetrachlorobenzene-1,2-diol
현지명: 테트라클로로카테콜
영어명: TETRACHLOROCATECHOL
분자식: C6H2Cl4O2
분자량: 247.89

이름 및 동의어

TETRACHLOROCATECHOL1198-55-63,4,5,6-tetrachlorobenzene-1,2-diolTetrachloro-1,2-benzenediol3,4,5,6-Tetrachlorocatechol5REG09UJO0DTXSID4022151CHEBI:26889NSC-29027RefChem:485670DTXCID302151Tetrachloropyrocatechol

이름 더 보기

테트라클로로카테콜LABOTEST-BB LT00080371tetrachloro-pyrocatechoTetrachloro-o-hydroquinone3,4,5,6-Tetrachloropyrocatechol3,4,5,6-tetrachloro-2-benzenediol

1,2-Benzenediol, 3,4,5,6-tetrachloro-Pyrocatechol, tetrachloro-3,4,5,6-Tetrachloro-1,2-benzenediolTetrachlorpyrokatechinTetrachlorpyrokatecholC6H2Cl4O2UNII-5REG09UJO0MFCD00002190

데이터베이스 식별자

CAS: 1198-55-6
PubChem CID: 14537
DTXSID: DTXSID4022151
ChEBI: CHEBI:26889
UNII: 5REG09UJO0
EC Number: 621-298-4
Nikkaji: J13.140G

물성

구조 계산 물성

XLogP: 4.3
극성 표면적: 40.5 Å²
수소 결합 공여자 수: 2
수소 결합 수용자 수: 2
회전 가능 결합 수: 0
무거운 원자 수: 12
형식 전하: 0
복잡도: 150

실험 및 물리화학적 성질

SpringerMaterials Properties13C nuclear magnetic resonance spectrum

LogP4.12

Collision Cross Section135.1 Å² [M-H]- [CCS Type: DT; Buffer gas: N2; Ionization: ESI-; Dataset: TOXCAST; Source Identifier: DTXSID4022151]

물리화학적 성질

녹는점: 193 · 193-195 °C (lit.)
끓는 점: 352.31 °C · 352.31°C (rough estimate)
밀도: 1.8232 · 1.8232 (rough estimate)
굴절률: 1.4813 · 1.4813 (estimate)
저장 조건: Keep in dark place,Sealed in dry,Room Temperature
용해도: 디클로로메탄 에 용해됨
산도 계수 (pKa): 5.68 · 5.68±0.33(Predicted)
물리적 상태: 고체
색상: 회백색
Henry's Law Constant: 2.9 · 2.9×101 mol/(m3Pa) at 25℃, Lei et al. (1999)
InChI: InChI=1S/C6H2Cl4O2/c7-1-2(8)4(10)6(12)5(11)3(1)9/h11-12H
InChIKey: RRBMVWQICIXSEO-UHFFFAOYSA-N
SMILES: C1(O)=C(Cl)C(Cl)=C(Cl)C(Cl)=C1O
EPA: Tetrachlorocatechol (1198-55-6)

안전 및 규제

GHS 분류

GHS Classification · 4건

Danger

H302 (97.6%): Harmful if swallowed [Warning Acute toxicity, oral]

P264, P264+P265, P270, P273, P280, P301+P317, P305+P354+P338, P317, P330, P391, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 41 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Hazard Classes and CategoriesAcute Tox. 4 (97.6%)

안전 데이터

wgk: 3
tsca: TSCA listed
rtecs: UX2449000
ridadr: 2811
HS 번호: 2908.19.6000
risk_code: 20/22-41-22
hazard_code: Xn
safety_code: 26-36/37/39-39
포장분류: III
위험 등급: 6.1(b)
Hazard Classifications: Acute Tox. 4 OralAquatic Acute 1Eye Dam. 1
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

용도 및 제조

General Manufacturing Information1,2-Benzenediol, 3,4,5,6-tetrachloro-: ACTIVE

응용 분야

용도Tetrachlorocatechol is an intermediate in the synthesis of Heptachlorodibenzo-p-dioxin which is a toxic polychlorinated dibenzo-p-dioxin detected in domestic meat and poultry.

일반 설명Tetrachlorocatechol is a metabolite of pentachlorophenol. Acute toxicity of tetrachlorocatechol has been investigated in male and female mice.

상·하류 제품 정보

상류 원료

하류 제품

Tetrachloro-o-benzoquinone 개미산

공급사50 곳

上海康恩博医药科技有限公司17510465506 · [email protected]

Hebei Chuanghai Biotechnology Co., Ltd+86-17732866630 · [email protected]

上海策嵘生物科技有限公司[email protected]

上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]

杭州品高化工有限公司0571-87658025 · [email protected]

추가 설명

정의ChEBI: A chlorocatechol that is catechol in which all of the hydrogens attached to the benzene ring are replaced by chlorines.

연결된 노트

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