2-(hydroxymethyl)-9,10-dihydroanthracene-9,10-dione

• ChemBase编号: 103314
• 分子式: C15H10O3
• 平均质量: 238.2381
• 单一同位素质量: 238.06299418
• SMILES: OCc1ccc2C(=O)c3ccccc3C(=O)c2c1
• Canonical SMILES: OCc1ccc2c(c1)C(=O)c1c(C2=O)cccc1
• InChI: InChI=1S/C15H10O3/c16-8-9-5-6-12-13(7-9)15(18)11-4-2-1-3-10(11)14(12)17/h1-7,16H,8H2
• InChIKey: JYKHAJGLEVKEAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(hydroxymethyl)-9,10-dihydroanthracene-9,10-dione
• IUPAC传统名: 2-(hydroxymethyl)anthraquinone; 2-hydroxymethylanthraquinone
• 别名: 2-羟甲基-9,10-蒽二酮; 2-(羟甲基)蒽醌; 2-(Hydroxymethyl)anthraquinone; 2-Hydroxymethyl-9,10-anthracenedione; 2-(HYDROXYMETHYL)-ANTHRAQUINONE

登记号

• CAS号: 17241-59-7
• EC号: 241-274-3
• MDL号: MFCD00001236
• Beilstein号: 2120452
• PubChem SID: 24853576; 162090661
• PubChem CID: 87014

理论计算性质

• Acid pKa: 14.723291
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1513562
• LogD (pH = 7.4): 2.1513562
• Log P: 2.1513562
• 摩尔折射率: 67.9669 cm^3
• 极化性: 25.754688 Å^3
• 极化表面积: 54.37 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 192-197 °C(lit.)

安全信息

• RTECS编号: CB7600000
• 德国WGK号: 3
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

产品相关信息

• 纯度: 97%
• Empirical Formula (Hill Notation): C15H10O3

详细说明

MP Biomedicals - 02151297

Crystalline
Purity: 97%
Forms 2-oxomethylanthraquinone (maq) esters with amino acids
Acts as a polymer cross-linking agent

Sigma Aldrich - 226521

包装
1, 5 g in glass bottle

参考文献

• Tetrahedron Lett., 1031, (1977).
• U.S. Patent 3,591,661 (1971).