1,4-diamino-2,3,9,10-tetrahydroanthracene-9,10-dione

• ChemBase编号: 125136
• 分子式: C14H12N2O2
• 平均质量: 240.25728
• 单一同位素质量: 240.08987763
• SMILES: O=C1c2ccccc2C(=O)C2=C(CCC(=C12)N)N
• Canonical SMILES: O=C1C2=C(N)CCC(=C2C(=O)c2c1cccc2)N
• InChI: InChI=1S/C14H12N2O2/c15-9-5-6-10(16)12-11(9)13(17)7-3-1-2-4-8(7)14(12)18/h1-4H,5-6,15-16H2
• InChIKey: SSGALQHXKMAJTL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,4-diamino-2,3,9,10-tetrahydroanthracene-9,10-dione
• IUPAC传统名: 1,4-diamino-2,3-dihydroanthracene-9,10-dione
• 别名: Solvent violet 47; 1,4-Diamino-2,3-dihydroanthraquinone; 1,4-Diamino-2,3-dihydro-9,10-anthracenedione; 2,3-Dihydro-1,4-diaminoanthraquinone; C.I. Solvent Violet 47; NSC 23123

登记号

• CAS号: 81-63-0
• PubChem SID: 162219486
• PubChem CID: 5354979
• Chemspider ID: 4511053
• 维基百科标题: 1,4-Diamino-2,3-dihydroanthraquinone

理论计算性质

• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.61333394
• LogD (pH = 7.4): -0.5794055
• Log P: -0.57896185
• 摩尔折射率: 70.8214 cm^3
• 极化性: 25.495993 Å^3
• 极化表面积: 86.18 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

• 溶解度: Methanol; Soluble in hot nitrobenzene
• 外观: Dark Greenish Brown Solid; Dark greenish to brownish powder
• 熔点: >190°C (dec.); 248 - 252°C
• 沸点: 375.1°C
• 闪点: 180.7 °C
• 密度: 1.4 g/cm^3

安全信息

• 保存条件: -20°C Freezer, Under Inert Atmosphere
• 主要危害: Mutagenic; emits NO_x vapors when heated to decomposition.

详细说明

Toronto Research Chemicals - D416280

An anthraquinone-derived dye. A product from the combustion of red and violet smoke mixtures.

参考文献

• Rubin, I.B., et al.: Analytica Chimica Acta, 155, 151 (1983)