4-methyl-3-(trimethylstannyl)benzoic acid

• ChemBase编号: 179262
• 分子式: C11H16O2Sn
• 平均质量: 298.94454
• 单一同位素质量: 300.01722375
• SMILES: c1(ccc(c(c1)[Sn](C)(C)C)C)C(=O)O
• Canonical SMILES: OC(=O)c1ccc(c(c1)[Sn](C)(C)C)C
• InChI: InChI=1S/C8H7O2.3CH3.Sn/c1-6-2-4-7(5-3-6)8(9)10;;;;/h2,4-5H,1H3,(H,9,10);3*1H3
• InChIKey: JNVHKWKZVRPOHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-3-(trimethylstannyl)benzoic acid
• IUPAC传统名: 4-methyl-3-(trimethylstannyl)benzoic acid
• 别名: 3-Trimethylstannyl-4-methyl Benzoic Acid

登记号

• PubChem SID: 164235172
• PubChem CID: 45040641

理论计算性质

• Acid pKa: 4.3138127
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.6020957
• LogD (pH = 7.4): -1.1738746
• Log P: 1.8143
• 摩尔折射率: 54.419 cm^3
• 极化性: 25.444391 Å^3
• 极化表面积: 37.3 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Dichloromethane; Ether; Ethyl Acetate
• 外观: White Solid
• 熔点: 77-79°C