1-(4-oxido-3,5-diphenylphenyl)-2,4,6-triphenyl-1λ5-pyridin-1-ylium

• ChemBase编号: 156212
• 分子式: C41H29NO
• 平均质量: 551.67506
• 单一同位素质量: 551.22491455
• SMILES: c1ccc(cc1)c1cc([n+](c(c1)c1ccccc1)c1cc(c(c(c1)c1ccccc1)[O-])c1ccccc1)c1ccccc1
• Canonical SMILES: [O-]c1c(cc(cc1c1ccccc1)[n+]1c(cc(cc1c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1
• InChI: InChI=1S/C41H29NO/c43-41-37(31-18-8-2-9-19-31)28-36(29-38(41)32-20-10-3-11-21-32)42-39(33-22-12-4-13-23-33)26-35(30-16-6-1-7-17-30)27-40(42)34-24-14-5-15-25-34/h1-29H
• InChIKey: UWOVWIIOKHRNKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-oxido-3,5-diphenylphenyl)-2,4,6-triphenyl-1λ^5-pyridin-1-ylium
• IUPAC传统名: 1-(4-oxido-3,5-diphenylphenyl)-2,4,6-triphenyl-1λ^5-pyridin-1-ylium
• 别名: Reichardt’s dye; 2,6-Diphenyl-4-(2,4,6-triphenyl-1-pyridinio)phenolate; 2,6-Diphenyl-4-(2,4,6-triphenyl-1-pyridinio)phenolate; 2,6-Diphenyl-4-(2,4,6-triphenylpyridinio)phenolate; Reichardt’s dye

登记号

• CAS号: 10081-39-7
• MDL号: MFCD00013355
• Beilstein号: 1444580
• PubChem SID: 24856472; 162250350; 24867147
• PubChem CID: 2754438

理论计算性质

• Acid pKa: 7.424641
• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 8.107643
• LogD (pH = 7.4): 9.555914
• Log P: 7.6244674
• 摩尔折射率: 198.1206 cm^3
• 极化性: 75.92672 Å^3
• 极化表面积: 26.94 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

分子性质

理化性质

• 熔点: 271-275 °C(lit.)
• 紫外吸收波长: λmax 306 nm; λmax 551 nm (2nd)

安全信息

• 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: ≥90% (NT)
• 级别: technical
• 主要成分: Dye content, 90%
• 杂质: ≤6% water
• Empirical Formula (Hill Notation): C41H29NO

详细说明

Sigma Aldrich - 43358

Other Notes
Indicator used for the determination of solvent polarity by solvatochromism [ET(30) scale by Dimroth and Reichardt]1,2,3

Sigma Aldrich - 272442

包装
1 g in glass bottle
250 mg in glass bottle
Application
Solvatochromic betaine dye for determination of solvent polarity.1,2