2,5-디클로로벤조-1,4-퀴논

2,5-Dichlorobenzoquinone

HCID 12011CAS 615-93-0

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: O=C1C=C(Cl)C(=O)C=C1Cl
InChIKey: LNXVNZRYYHFMEY-UHFFFAOYSA-N
분자식: C6H2Cl2O2
평균 분자량: 176.98 g/mol
단동위원소 질량: 175.9431847

이름 및 식별자

우선 이름: 2,5-Dichlorobenzoquinone
IUPAC: 2,5-dichlorocyclohexa-2,5-diene-1,4-dione
현지명: 2,5-디클로로벤조-1,4-퀴논
영어명: 2,5-Dichlorobenzo-1,4-quinone
분자식: C6H2Cl2O2
분자량: 176.98

이름 및 동의어

2,5-DichlorobenzoquinoneRefChem:4441752,5-DCBQ615-93-02,5-Dichloro-1,4-benzoquinone2,5-dichlorocyclohexa-2,5-diene-1,4-dione2,5-Dichlorobenzo-1,4-quinone2,5-Dichloro-p-benzoquinone2,5-Cyclohexadiene-1,4-dione, 2,5-dichloro-2,5-Dichloro-p-quinoneMFCD00041736p-BENZOQUINONE, 2,5-DICHLORO-

이름 더 보기

2,5-디클로로벤조-1,4-퀴논2,5-Dichlorchinon2,5-dichloro-1,4-benzene2,5-dichloro-p-benzoquinon

NSC 6251EINECS 210-453-8NSC6251p-Benzoquinone,5-dichloro-2,5-Dichoro-p-benzoquinoneSCHEMBL572902.5-Dichloro-p-benzoquinone2,4-dione, 2,5-dichloro-

데이터베이스 식별자

CAS: 615-93-0
PubChem CID: 12011
DTXSID: DTXSID9060657
ChEMBL: CHEMBL3311439
EC Number: 210-453-8
Nikkaji: J65.481G

물성

구조 계산 물성

XLogP: 1.7
극성 표면적: 34.1 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 2
회전 가능 결합 수: 0
무거운 원자 수: 10
형식 전하: 0
복잡도: 235

물리화학적 성질

녹는점: 160 · 160-163 °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: Sealed in dry,Room Temperature
용해도: 메탄올에 용해됨
물리적 상태: powder to crystal
색상: Light yellow to Yellow to Orange
수용성: 물에 불용성.
안정성: 안정적인. 강한 산화제와 호환되지 않습니다.
InChI: 1S/C6H2Cl2O2/c7-3-1-5(9)4(8)2-6(3)10/h1-2H
InChIKey: LNXVNZRYYHFMEY-UHFFFAOYSA-N
SMILES: ClC1=CC(=O)C(Cl)=CC1=O
NIST: 2 · 2,5-Cyclohexadiene-1,4-dione, 2,5-dichloro-(615-93-0)
EPA: 2 · 2,5-Cyclohexadiene-1,4-dione, 2,5-dichloro- (615-93-0)

화학적 성질

yellow powder

안전 및 규제

안전 데이터

wgk: 3
tsca: TSCA listed
rtecs: DK3990000
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

응용 분야 · 2건

용도2,5-Dichloro-1,4-benzoquinone may be used in the following processes:As a starting material in the synthesis of asterriquinone D.As a model to study the utility of a novel photoreactor with LED (light-emitting diode) light source and a fibre-optic CCD (charge-coupled device) spectrophotometer.2,5-dichloro-3,6-bi(3-indolyl)-1,4-hydroquinone synthesis by palladium catalyzed reaction with indole.

일반 설명2,5-Dichloro-1,4-benzoquinone (DCBQ) is a halogenated quinone. DCBQs are carcinogenic intermediates.They have benn identified as chlorination disinfection byproducts in drinking water. DCBQ has been reported to increse the decomposition of a model ROOH tert-butylhydroperoxide, via formation of t-butoxyl radicals. The isomers of the DCBQ dimer have been investigated for the non-covalent interactions (NCIs) by quantum chemical calculations. Halogen bond present in 2,5-dichloro-1,4-benzoquinone have been investigated by experimental as well as theoretical charge density analysis. Its reaction with pyrrolidine has been investigated.