bis(2-(4-carboxypyridin-2-yl)pyridine-4-carboxylic acid); diisothiocyanatoruthenium

• ChemBase编号: 141687
• 分子式: C26H16N6O8RuS2
• 平均质量: 705.64064
• 单一同位素质量: 705.9514525
• SMILES: c1cnc(cc1C(=O)O)c1cc(ccn1)C(=O)O.c1cnc(cc1C(=O)O)c1cc(ccn1)C(=O)O.C(=N[Ru]N=C=S)=S
• Canonical SMILES: OC(=O)c1ccnc(c1)c1nccc(c1)C(=O)O.OC(=O)c1ccnc(c1)c1nccc(c1)C(=O)O.S=C=N[Ru]N=C=S
• InChI: InChI=1S/2C12H8N2O4.2CNS.Ru/c2*15-11(16)7-1-3-13-9(5-7)10-6-8(12(17)18)2-4-14-10;2*2-1-3;/h2*1-6H,(H,15,16)(H,17,18);;;/q;;2*-1;+2
• InChIKey: VMISXESAJBVFNH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: bis(2-(4-carboxypyridin-2-yl)pyridine-4-carboxylic acid); diisothiocyanatoruthenium
• IUPAC传统名: bis(2-(4-carboxypyridin-2-yl)pyridine-4-carboxylic acid); diisothiocyanatoruthenium
• 别名: N-3 染料; 顺式-双(异硫氰基)双(2,2′-联吡啶基-4,4′-二羧基)钌(II); N-3 dye; cis-Bis(isothiocyanato)bis(2,2′-bipyridyl-4,4′-dicarboxylato)ruthenium(II)

登记号

• CAS号: 141460-19-7
• MDL号: MFCD11042213
• PubChem SID: 162235921
• PubChem CID: 10985370

理论计算性质

• Acid pKa: 3.287715
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.543845
• LogD (pH = 7.4): -5.4230647
• Log P: 1.2719928
• 摩尔折射率: 60.6488 cm^3
• 极化性: 24.174395 Å^3
• 极化表面积: 100.38 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

分子性质

理化性质

• 熔点: >300 °C
• 紫外吸收波长: λ: 312 nm Amax; λ: 395 nm Amax; λ: 534 nm Amax

安全信息

• 欧盟危险性物质标志: 刺激性(Irritant) (Xi)
• 德国WGK号: 3
• 危险公开号: 36/37/38-43
• 安全公开号: 26-36/37
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H315-H317-H319-H335
• GHS警示性声明: P261-P280-P305 + P351 + P338
• 个人保护装置: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

产品相关信息

• 纯度: 95% (NMR)
• Empirical Formula (Hill Notation): C26H16N6O8RuS2

详细说明

Sigma Aldrich - 703206

Frequently Asked Questions
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Application
用于染料敏化太阳能电池 (DSC) 的高性能钌基染料。
包装
250 mg in glass bottle
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