cuprio thiophene-2-carboxylate

• ChemBase编号: 140764
• 分子式: C5H3CuO2S
• 平均质量: 190.68712
• 单一同位素质量: 189.91497284
• SMILES: c1cc(sc1)C(=O)O[Cu]
• Canonical SMILES: [Cu]OC(=O)c1cccs1
• InChI: InChI=1S/C5H4O2S.Cu/c6-5(7)4-2-1-3-8-4;/h1-3H,(H,6,7);/q;+1/p-1
• InChIKey: SFJMFSWCBVEHBA-UHFFFAOYSA-M

名称和登记号

名称

• IUPAC标准名: cuprio thiophene-2-carboxylate
• IUPAC传统名: cuprio thiophene-2-carboxylate
• 别名: 噻吩-2-甲酸亚铜; (2-Thiophenecarboxylato)copper; 2-Thiophenecarboxylic acid, copper complex; Cu(TC); Cuprous 2-thiophenecarboxylate; Cu (TC); Copper(I) thiophene-2-carboxylate

登记号

• CAS号: 68986-76-5
• MDL号: MFCD02183524
• PubChem SID: 162235004; 24885718
• PubChem CID: 3825601

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 1.3463
• LogD (pH = 7.4): 1.3463
• Log P: 1.3463
• 摩尔折射率: 29.2765 cm^3
• 极化性: 14.714536 Å^3
• 极化表面积: 26.3 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

安全信息

• 欧盟危险性物质标志: 环境危害性(Nature polluting) (N); 刺激性(Irritant) (Xi)
• 德国WGK号: 3
• 危险公开号: 36/37/38-51/53
• 安全公开号: 26-61
• GHS危险品标识: GHS07; GHS09
• GHS警示词: Warning
• GHS危险声明: H315-H319-H335-H411
• GHS警示性声明: P261-P273-P305 + P351 + P338

产品相关信息

• Empirical Formula (Hill Notation): C5H3CuO2S

详细说明

Sigma Aldrich - 682500

包装
1 g in glass bottle
Application
Reactant or reagent involved in:
• Studies of xenobiotic response to herbicide safener derivatives1
• Synthesis of functionalized BODIPY dye analogs2
• Orthogonal cross-coupling reactions3
• Preparation of parent borondipyrromethene system4
• Copper mediated cross-coupling5,6