2,5-diethyl 3,4-dihydroxythiophene-2,5-dicarboxylate

• ChemBase编号: 78008
• 分子式: C10H12O6S
• 平均质量: 260.26368
• 单一同位素质量: 260.0354591
• SMILES: s1c(c(c(c1C(=O)OCC)O)O)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1sc(c(c1O)O)C(=O)OCC
• InChI: InChI=1S/C10H12O6S/c1-3-15-9(13)7-5(11)6(12)8(17-7)10(14)16-4-2/h11-12H,3-4H2,1-2H3
• InChIKey: YOKOBAHUBJPMGP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,5-diethyl 3,4-dihydroxythiophene-2,5-dicarboxylate
• IUPAC传统名: 2,5-diethyl 3,4-dihydroxythiophene-2,5-dicarboxylate
• 别名: 3,4-二羟基噻吩-2,5-二羧酸二乙酯; 3,4-Dihydroxythiophene-2,5-dicarboxylic acid diethyl ester; 3,4-Dihydroxythiophene-2,5-dicarboxylic acid diethyl ester solution; 2,5-Bis(ethoxycarbonyl)thiophene-3,4-diol; Diethyl 3,4-dihydroxythiophene-2,5-dicarboxylate; 3,4-DIHYDROXY-THIOPHENE-2,5-DICARBOXYLIC ACID DIETHYL ESTER

登记号

• CAS号: 1822-66-8
• MDL号: MFCD03094035
• PubChem SID: 24878933; 162042844; 24879309
• PubChem CID: 245503

理论计算性质

• Acid pKa: 7.288539
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.4253943
• LogD (pH = 7.4): 3.1008084
• Log P: 3.432006
• 摩尔折射率: 60.2416 cm^3
• 极化性: 22.996883 Å^3
• 极化表面积: 93.06 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 132-135 °C(lit.); 132-135°C
• 沸点: 153 °C
• 闪点: 149 °F; 65 °C
• 密度: 1.017 g/mL at 25 °C
• 折射率: n20/D 1.4589

安全信息

• 保存注意事项: Toxic
• 欧盟危险性物质标志: 有毒(Toxic) (T); 刺激性(Irritant) (Xi)
• 德国WGK号: 3
• 危险公开号: 36/37/38; 61-20/21-36
• 安全公开号: 26-36; 53-26-36/37-45
• GHS危险品标识: GHS07; GHS08
• GHS警示词: Danger; Warning
• GHS危险声明: H315-H319-H335; H319-H332-H360D
• GHS警示性声明: P201-P305 + P351 + P338-P308 + P313; 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: 98%
• 浓度: 1 M in DMF
• Empirical Formula (Hill Notation): C10H12O6S

详细说明

Sigma Aldrich - 553174

包装
1 g in glass bottle