3-chloro-9,10-dioxo-9,10-dihydroanthracene-2-carboxylic acid

• ChemBase编号: 109089
• 分子式: C15H7ClO4
• 平均质量: 286.66668
• 单一同位素质量: 286.00328638
• SMILES: OC(=O)c1c(Cl)cc2C(=O)c3c(cccc3)C(=O)c2c1
• Canonical SMILES: O=C1c2cc(Cl)c(cc2C(=O)c2c1cccc2)C(=O)O
• InChI: InChI=1S/C15H7ClO4/c16-12-6-10-9(5-11(12)15(19)20)13(17)7-3-1-2-4-8(7)14(10)18/h1-6H,(H,19,20)
• InChIKey: DHDYWKZMHZPMFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-9,10-dioxo-9,10-dihydroanthracene-2-carboxylic acid
• IUPAC传统名: 3-chloro-9,10-dioxoanthracene-2-carboxylic acid
• 别名: 3-CHLORO-ANTHRAQUINONE-2-CARBOXYLIC ACID

登记号

• PubChem SID: 162106234
• PubChem CID: 66529

理论计算性质

• Acid pKa: 2.604933
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.3753457
• LogD (pH = 7.4): -0.32619727
• Log P: 3.1803336
• 摩尔折射率: 73.212 cm^3
• 极化性: 27.572609 Å^3
• 极化表面积: 71.44 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

详细说明

MP Biomedicals - 05209819

MP Biomedicals Rare Chemical collection