dihydroxycyclobut-3-ene-1,2-dione

• ChemBase编号: 64396
• 分子式: C4H2O4
• 平均质量: 114.05628
• 单一同位素质量: 113.99530854
• SMILES: C1(=C(C(=O)C1=O)O)O
• Canonical SMILES: OC1=C(O)C(=O)C1=O
• InChI: InChI=1S/C4H2O4/c5-1-2(6)4(8)3(1)7/h5-6H
• InChIKey: PWEBUXCTKOWPCW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dihydroxycyclobut-3-ene-1,2-dione
• IUPAC传统名: squaric acid
• 别名: 3,4-二羟基-3-环丁烯-1,2-二酮; 1,2-DIHYDROXY CYCLOBUTENEDIONE; Quadratic acid; 3,4-Dihydroxy-3-cyclobutene-1,2-dione; Squaric acid; 3,4-Dihydroxycyclobut-3-ene-1,2-dione; Diketocyclobutenediol; 3,4-Dihydroxy-3-cyclobutene-1,2-dione; SQUARIC ACID; 3,4-Dihydroxy-3-cyclobutene-1,2-dione

登记号

• CAS号: 2892-51-5
• EC号: 220-761-4
• MDL号: MFCD00001334
• Beilstein号: 774275
• PubChem SID: 162030135
• PubChem CID: 17913
• Chemspider ID: 16919
• 维基百科标题: Squaric_acid

理论计算性质

• Acid pKa: 5.263894
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.67075264
• LogD (pH = 7.4): -2.3581705
• Log P: -0.23603879
• 摩尔折射率: 24.7952 cm^3
• 极化性: 8.76262 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: Gray powder
• 熔点: >300°C; >300 °C; >300°C
• 闪点: 190 °C; 190°C(374°F)

安全信息

• 保存条件: 0°C
• 保存注意事项: IRRITANT; Irritant
• RTECS编号: GU1800000
• 欧盟危险性物质标志: 腐蚀性(Corrosive) (C)
• 联合国危险货物编号: UN3261
• 联合国危险货物等级: 8
• 联合国危险货物包装类别(PG): II
• 危险公开号: 34; R36/37/38 R43
• 安全公开号: 20-26-36/37/39-45; S26 S36
• TSCA收录: false; 是
• GHS危险品标识: GHS05
• GHS危险声明: H314-H318
• GHS警示性声明: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A

产品相关信息

• 纯度: 97%; 98%; 98+%; 99%

详细说明

MP Biomedicals - 05224592

MP Biomedicals Rare Chemical collection

MP Biomedicals - 02156648

Crystalline

参考文献

• For reviews of squaric acid and its derivatives, see: Synthesis, 1, 649, 869 (1978); 961 (1980). See also: J. Chem. Soc., Perkin 1, 263 (1993).
• Interesting dibasic acid, readily forming salts, acid chloride, esters, amides, etc. Esters of squaric acid have been used to synthesize chiral bioisosteres for the amino acid functionality: J. Org. Chem., 57, 6896 (1992).