基本情報
- CAS
697-91-6- 標準SMILES
O=C1C=C(Cl)C(=O)C(Cl)=C1- InChIKey
JCARTGJGWCGSSU-UHFFFAOYSA-N- 分子式
- C6H2Cl2O2
- 平均分子量
- 176.98 g/mol
- 単同位体質量
- 175.94318466
概要
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is a member of the class of 1,4-benzoquinones that is p-benzoquinone in which the hydrogens at positions 2 and 6 have been replaced by chlorines.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.
名称と識別子
- 優先名称
- 2,6-Dichloro-1,4-benzoquinone
- IUPAC
- 2,6-dichlorocyclohexa-2,5-diene-1,4-dione
- 現地名
- 2,6-ジクロロ-1,4-ベンゾキノン
- 英語名
- 2,6-Dichloro-1,4-benzoquinone
- 分子式
- C6H2Cl2O2
- 分子量
- 176.98
名称と別名
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
名称をさらに表示
2,6-ジクロロ-1,4-ベンゾキノン2,6-ジクロロ-2,5-シクロヘキサジエン-1,4-ジオン2,6-ジクロロキノン2,6-ジクロロ-p-ベンゾキノン2,6-ジクロロ-P-キノン2,6-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
データベース識別子
- CAS
697-91-6- PubChem CID
- 12771
物性
構造計算による物性
- XLogP
- 1.7
- 極性表面積
- 34.1 Ų
- 水素結合供与体数
- 0
- 水素結合受容体数
- 2
- 回転可能結合数
- 0
- 重原子数
- 10
- 形式電荷
- 0
- 複雑度
- 239
実験および物理化学的性質
Chemical ClassesOther Classes -> Aromatic Ketones, Halogenated
SpringerMaterials PropertiesBoiling point
Physical DescriptionYellow powder; [Alfa Aesar MSDS]
物理化学的性質
- 融点
- 122 · 122-124 °C(lit.)
- 沸点
- 251.81 °C · 251.81°C (rough estimate)
- 比重(密度)
- 1.5138 · 1.5138 (rough estimate)
- 屈折率
- 1.4595 · 1.4595 (estimate)
- 貯蔵温度
- -20 °C · Hygroscopic, -20°C Freezer, Under inert atmosphere
- 溶解性
- DMSO（微量）、メタノール（微量）
- 外見
- 個体
- 色
- ダークイエロー
- 水溶解度
- 水に不溶。メタノールへの溶解度（ほぼ透明）。
- 安定性
- 吸湿性
- InChI
- InChI=1S/C6H2Cl2O2/c7-4-1-3(9)2-5(8)6(4)10/h1-2H
- InChIKey
- JCARTGJGWCGSSU-UHFFFAOYSA-N
- SMILES
- C1(=O)C(Cl)=CC(=O)C=C1Cl
安全と法規制
安全情報は参考情報です。供給元の安全データシート（SDS）、適用法令、専門家による評価に代わるものではありません。
GHS分類
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.
危険有害性情報
Hazards SummaryA skin and strong eye irritant; Toxic by ingestion; [Alfa Aesar MSDS] See Quinone.
Hazard Classes and CategoriesAcute Tox. 4 (17%)
安全データ
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- DK4000000
- hs_code
- 2914698090
- risk_code
- 36/37/38
- hazard_code
- Xi
- safety_code
- 26-36
- Hazard Classifications
- Eye Irrit. 2Skin Irrit. 2STOT SE 3
- ストレージクラス
- 11 - Combustible Solids
化学と産業
用途と製造
General Manufacturing Information2,5-Cyclohexadiene-1,4-dione, 2,6-dichloro-: ACTIVE
応用分野
使用2,6-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.
一般的な説明2,6-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.
調製方法
純化方法Recrystallise the quinone from pet ether (b 60-70o). It sublimes at 41o/17.6. [Carlson & Miller J Am Chem Soc 107 479 1985, Beilstein 7 II 580. 7 III 3376.]
上流・下流製品情報
上流原料
関連反応
5 件
化合物ノート
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