2,5-dichloro-3,6-dihydroxycyclohexa-2,5-diene-1,4-dione

• ChemBase编号: 103105
• 分子式: C6H2Cl2O4
• 平均质量: 208.98368
• 单一同位素质量: 207.9330139
• SMILES: OC1=C(Cl)C(=O)C(=C(Cl)C1=O)O
• Canonical SMILES: OC1=C(Cl)C(=O)C(=C(C1=O)Cl)O
• InChI: InChI=1S/C6H2Cl2O4/c7-1-3(9)5(11)2(8)6(12)4(1)10/h9,12H
• InChIKey: IPPWILKGXFOXHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,5-dichloro-3,6-dihydroxycyclohexa-2,5-diene-1,4-dione
• IUPAC传统名: chloranilic acid
• 别名: 2,5-二氯-3,6-二羟基对苯醌; 氯冉酸; 2,5-Dichloro-3,6-dihydroxy-1,4-benzoquinone; 1-(2,5-Dichlorophenoxy)-3-[(1,1-dimethylethyl)amino]-2-propanol; 1-tert-Butylamino-3-(2,5-dichlorophenoxy)-2-propanol; Cloranolol; Tobanum; Chloranolol; 2,5-Dichloro-3,6-dihydroxy-2,5-cyclohexadiene-1,4-dione; NSC 6108; NSC 97383; Chloranilic acid; CHLORANILIC ACID, REAGENT GRADE; 2,5-dichloro-3,6-dihydroxycyclohexa-2,5-diene-1,4-dione; 2,5-Dichloro-3,6-dihydroxybenzoquinone; 2,5-Dichloro-3,6-dihydroxy-p-benzoquinone; CHLORANILIC ACID

登记号

• CAS号: 39563-28-5; 87-88-7
• EC号: 201-780-7
• MDL号: MFCD00001596
• Beilstein号: 1875040
• 默克索引号: 142079
• PubChem SID: 24893029; 24853987; 162089815
• PubChem CID: 66604
• Chemspider ID: 59971
• 维基百科标题: Chloranilic_acid

理论计算性质

• Acid pKa: 2.7185204
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.9625866
• LogD (pH = 7.4): -3.3451736
• Log P: 0.7647031
• 摩尔折射率: 44.5462 cm^3
• 极化性: 16.033255 Å^3
• 极化表面积: 74.6 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

分子性质

理化性质

• 外观: orange or red crystals or powder
• 熔点: >300°C dec.; ≥300 °C; ≥300 °C(lit.)
• 闪点: 135.4 °C
• 密度: 1.93 g/cm^3
• pKa: 2.95, 4.97

安全信息

• 保存条件: Room Temperature (15-30°C)
• RTECS编号: DK4005000
• 欧盟危险性物质标志: 刺激性(Irritant) (Xi)
• 德国WGK号: 3
• 危险公开号: 36/37/38; R36/37/38
• 安全公开号: 26-36; 26-37; S26 S36
• TSCA收录: 是
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H315-H319-H335
• GHS警示性声明: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• 个人保护装置: dust mask type N95 (US), Eyeshields, Gloves

产品相关信息

• 纯度: ≥99.0% (T); 98+%; 99%
• 级别: puriss. p.a.; REAGENT
• 品质说明: for the determination of Ca, Sr, Zr
• Empirical Formula (Hill Notation): C6H2Cl2O4

详细说明

MP Biomedicals - 02150598

Crystalline
Used for selective staining of calcium in histological sections.

MP Biomedicals - 05212220

MP Biomedicals Rare Chemical collection

Sigma Aldrich - C8136

包装
25 g in glass bottle
Application
Reactant involved in:
• Acting as a proton donor in reactions studying dimensionality control1
• Synthesis of dimethylbipyridyl complexes2
• Synthesis of (nonylbenzimidazolylmethyl)benzene for preparation of neutral altitudinal rotor-shaped dirhenium metallacycles3
• Charge-transfer reactions with metoprolol tartrate4
• Salt formation with organic bases5
• Synthesis of osmium metalla-rectangles with anticancer activity6

Sigma Aldrich - C19104

Application
Reactant involved in:
• Acting as a proton donor in reactions studying dimensionality control1
• Synthesis of dimethylbipyridyl complexes2
• Synthesis of (nonylbenzimidazolylmethyl)benzene for preparation of neutral altitudinal rotor-shaped dirhenium metallacycles3
• Charge-transfer reactions with metoprolol tartrate4
• Salt formation with organic bases5
• Synthesis of osmium metalla-rectangles with anticancer activity6

Sigma Aldrich - 23360

Other Notes
纸色谱检测金属的试剂7
Application
Reactant involved in:
• Acting as a proton donor in reactions studying dimensionality control1
• Synthesis of dimethylbipyridyl complexes2
• Synthesis of (nonylbenzimidazolylmethyl)benzene for preparation of neutral altitudinal rotor-shaped dirhenium metallacycles3
• Charge-transfer reactions with metoprolol tartrate4
• Salt formation with organic bases5
• Synthesis of osmium metalla-rectangles with anticancer activity6

Toronto Research Chemicals - C325350

Chloranolol is a β-adrenergic blocher. Chloranolol is used as an antiarrhythmic.

参考文献

• Tenyi, I., et al.: Curr. Ther. Res., 21, 823 (1977)
• Tomori, E., et al.: J. Chromatogr., 204, 355 (1977)
• Anzali, S., et al.: J. Med. Chem., 44, 2432 (1977)
• Reagent for determination of Ca, Sr, Zr and Mo.