1,5-dihydroxy-9,10-dihydroanthracene-9,10-dione

• ChemBase编号: 119209
• 分子式: C14H8O4
• 平均质量: 240.21092
• 单一同位素质量: 240.04225874
• SMILES: C1(=O)c2c(C(=O)c3c1cccc3O)cccc2O
• Canonical SMILES: Oc1cccc2c1C(=O)c1cccc(c1C2=O)O
• InChI: InChI=1S/C14H8O4/c15-9-5-1-3-7-11(9)14(18)8-4-2-6-10(16)12(8)13(7)17/h1-6,15-16H
• InChIKey: JPICKYUTICNNNJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,5-dihydroxy-9,10-dihydroanthracene-9,10-dione
• IUPAC传统名: anthrarufin
• 别名: 蒽绛酚; 1,5-二羟基蒽醌; 1,5-二羟基蒽醌; 蒽绛酚; 1,5-dihydroxyanthracene-9,10-dione; Anthrarufin; 1,5-Dihydroxyanthraquinone; 9,10-Dihydro-9,10-dioxo-2,3-anthracenedicarboxylic Acid; Anthraquinone-2,3-dicarboxylic Acid; 2,3-Anthraquinonedicarboxylic Acid; 1,5-Dihydroxyanthraquinone; Anthrarufin

登记号

• CAS号: 117-12-4; 27485-15-0
• EC号: 204-175-6
• MDL号: MFCD00001210
• Beilstein号: 1881718
• 默克索引号: 14689
• PubChem SID: 162107419; 24860758
• PubChem CID: 8328

理论计算性质

• Acid pKa: 7.914277
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.6099172
• LogD (pH = 7.4): 3.4892383
• Log P: 3.6115754
• 摩尔折射率: 65.1128 cm^3
• 极化性: 24.5238 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

• 熔点: 268-273 °C; 279 °C (dec.)(lit.); ca 280°C dec.
• 蒸汽密度: 8.3 (vs air)

安全信息

• RTECS编号: CB6630000
• 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
• 安全公开号: 26-37/39
• 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
• 个人保护装置: dust mask type N95 (US), Eyeshields, Gloves

产品相关信息

• 纯度: ≥85% (HPLC); 85%; 95+%; tech. 90%
• 级别: technical; technical grade
• 简要说明: Tautomers
• 升华残渣: ~5%
• Empirical Formula (Hill Notation): C14H8O4
• 分类: Derivatives & analogs of Natural Compounds

详细说明

InterBioScreen - BB_NC-0492

Tautomers

Sigma Aldrich - 340014

包装
100 g in glass bottle

Toronto Research Chemicals - A679250

2,3-Anthraquinonedicarboxylic Acid is an ozonolysis degradation product of polycyclic aromatic hydrocarbons (PCA). 2,3-Anthraquinonedicarboxylic Acid is used in the preparation of anthraquinonedicarboximide dyes.

参考文献

• Moriconi, E.J. et al.: Arch. Biochem. Biophys., 83, 283 (1959)
• Meineke, I. et al.: FRes. Zeitsch. Anal. Chem., 293, 201 (1959)