$l^{1}-copper(1+) ion 2-hydroxy-3-methylbenzoate

• ChemBase编号: 63752
• 分子式: C8H7CuO3
• 平均质量: 214.68538
• 单一同位素质量: 213.96911658
• SMILES: c1(C(=O)[O-])c(c(ccc1)C)O.[Cu+]
• Canonical SMILES: [O-]C(=O)c1cccc(c1O)C.[Cu+]
• InChI: InChI=1S/C8H8O3.Cu/c1-5-3-2-4-6(7(5)9)8(10)11;/h2-4,9H,1H3,(H,10,11);/q;+1/p-1
• InChIKey: CPPQOSMKJDPRID-UHFFFAOYSA-M

名称和登记号

名称

• IUPAC标准名: $l^{1}-copper(1+) ion 2-hydroxy-3-methylbenzoate; λ^1-copper(1+) ion 2-hydroxy-3-methylbenzoate
• IUPAC传统名: $l^{1}-copper(1+) ion 2-hydroxy-3-methylbenzoate; λ^1-copper(1+) ion 2-hydroxy-3-methylbenzoate
• 别名: 3-甲基水杨酸铜(I); Copper(I) 3-methylsalicylate; CuMeSal; [2-(Hydroxy-κO)-3-methylbenzoato-κO]copper; Copper(I) 3-methylsalicylate

登记号

• CAS号: 326477-70-7
• MDL号: MFCD10699180
• PubChem SID: 162029491
• PubChem CID: 54685145

理论计算性质

• Acid pKa: 2.7957377
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.15390565
• LogD (pH = 7.4): -1.0036922
• Log P: 2.4906847
• 摩尔折射率: 51.1734 cm^3
• 极化性: 14.96527 Å^3
• 极化表面积: 60.36 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 290-292 °C

安全信息

• 保存注意事项: IRRITANT
• 欧盟危险性物质标志: 有害性(Harmful) (Xn)
• 德国WGK号: 3
• 危险公开号: 22-36/37/38
• 安全公开号: 26
• TSCA收录: false
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H302-H315-H319-H335
• GHS警示性声明: P261-P305 + P351 + P338

产品相关信息

• 纯度: 96%
• Empirical Formula (Hill Notation): C8H7CuO3

详细说明

Sigma Aldrich - 715174

包装
5 g in glass bottle
Application
Catalyst for:
• Carbon-carbon bond formation1
• Oxidative arylthiation2
• Reductive cross-coupling3
• Oxidation reactions4
• Reductive amination5