기본 정보
- CAS
697-91-6- 표준 SMILES
O=C1C=C(Cl)C(=O)C(Cl)=C1- InChIKey
JCARTGJGWCGSSU-UHFFFAOYSA-N- 분자식
- C6H2Cl2O2
- 평균 분자량
- 176.98 g/mol
- 단동위원소 질량
- 175.94318466
개요
2,6-dichlorobenzoquinone is a member of the class of 1,4-benzoquinones that is p-benzoquinone in which the hydrogens at positions 2 and 6 have been replaced by chlorines. A highly toxic and carcinogenic disinfection by-product found in drinking water. It has a role as a carcinogenic agent and a poison. It is a member of 1,4-benzoquinones and an organochlorine compound.
이름 및 식별자
- 우선 이름
- 2,6-Dichloro-1,4-benzoquinone
- IUPAC
- 2,6-dichlorocyclohexa-2,5-diene-1,4-dione
- 현지명
- 2,6-디클로로-1,4-벤조퀴논
- 영어명
- 2,6-Dichloro-1,4-benzoquinone
- 분자식
- C6H2Cl2O2
- 분자량
- 176.98
이름 및 동의어
2,6-Dichloro-1,4-benzoquinone697-91-62,6-Dichloro-p-benzoquinone2,6-Dichlorobenzoquinone2,6-DichloquinoneNSC 6211DCBQ2,6-Dichloro-2,5-cyclohexadiene-1,4-dioneDTXSID7061019CHEBI:147298RefChem:445459DTXCID2046549
이름 더 보기
2,6-디클로로-1,4-벤조퀴논2,6-dichloro-p-quinonLABOTEST-BB LT001593422,6-dichloro-p-benzoquinon2,6-Dichoro-p-benzoquinonebenzoquinone,2,6-dichloro-
211-810-02,6-dichlorocyclohexa-2,5-diene-1,4-dione2,6-Dichloroquinone2,5-Cyclohexadiene-1,4-dione, 2,6-dichloro-p-Quinone, 2,6-dichloro-MFCD00037159p-BENZOQUINONE, 2,6-DICHLORO-2,6-Dichloro-p-quinone
데이터베이스 식별자
- CAS
697-91-6- PubChem CID
- 12771
- DTXSID
DTXSID7061019- ChEBI
CHEBI:147298- EC Number
- 211-810-0
물성
구조 계산 물성
- XLogP
- 1.7
- 극성 표면적
- 34.1 Ų
- 수소 결합 공여자 수
- 0
- 수소 결합 수용자 수
- 2
- 회전 가능 결합 수
- 0
- 무거운 원자 수
- 10
- 형식 전하
- 0
- 복잡도
- 239
실험 및 물리화학적 성질
Chemical ClassesOther Classes -> Aromatic Ketones, Halogenated
SpringerMaterials PropertiesBoiling point
Physical DescriptionYellow powder; [Alfa Aesar MSDS]
물리화학적 성질
- 녹는점
- 122 · 122-124 °C(lit.)
- 끓는 점
- 251.81 °C · 251.81°C (rough estimate)
- 밀도
- 1.5138 · 1.5138 (rough estimate)
- 굴절률
- 1.4595 · 1.4595 (estimate)
- 저장 조건
- -20 °C · Hygroscopic, -20°C Freezer, Under inert atmosphere
- 용해도
- DMSO(약간 용해됨), 메탄올(약간 용해됨)
- 물리적 상태
- 고체
- 색상
- 진한 노란색
- 수용성
- 물에 불용성. 메탄올에 대한 용해도(거의 투명함).
- 안정성
- 흡습성
- InChI
- InChI=1S/C6H2Cl2O2/c7-4-1-3(9)2-5(8)6(4)10/h1-2H
- InChIKey
- JCARTGJGWCGSSU-UHFFFAOYSA-N
- SMILES
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
GHS 분류
GHS Classification
Warning
H302 (17%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 47 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
유해성 정보
Hazards SummaryA skin and strong eye irritant; Toxic by ingestion; [Alfa Aesar MSDS] See Quinone.
Hazard Classes and CategoriesAcute Tox. 4 (17%)
안전 데이터
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- DK4000000
- HS 번호
- 2914698090
- risk_code
- 36/37/38
- hazard_code
- Xi
- safety_code
- 26-36
- Hazard Classifications
- Eye Irrit. 2Skin Irrit. 2STOT SE 3
- 스토리지 클래스
- 11 - Combustible Solids
화학 및 산업
용도 및 제조
General Manufacturing Information2,5-Cyclohexadiene-1,4-dione, 2,6-dichloro-: ACTIVE
응용 분야
용도2,6-Dichloro-1,4-benzoquinone is the suitable reagent used to in a study to evaluate the diffusion coefficients (D) for a family of quinones, nitroaromatics, ferrocenes and aromatic hydrocarbon compounds, in acetonitrile by single potential step chronoamperometry.1 It may be used in the preparation of 2,3,5-Trichloro-1,4-dihydroquinone, 2,3,5-trichloro-1,4-benzoquinone and 2,6-Dichloro-1,4-dihydroquinone.
일반 설명2,6-Dichloro-1,4-benzoquinone (DCBQ, 2,6-DCBQ) is a halobenzoquinone. Halobenzoquinones are disinfection byproducts (DBPs) found in drinking water. They are capable of producing reactive oxygen species and causing oxidative damage to proteins and DNA in T24 human bladder carcinoma cells. UV-induced transformation of DCBQ in drinking water has been reported. Detection of DCBQ in drinking water by liquid chromatography-ESI tandem mass spectrometry has been reported.
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