4,4,5,5-tetramethyl-2-(5-methylthiophen-2-yl)-1,3,2-dioxaborolane

• ChemBase编号: 81281
• 分子式: C11H17BO2S
• 平均质量: 224.12748
• 单一同位素质量: 224.10423118
• SMILES: B1(c2ccc(s2)C)OC(C)(C)C(O1)(C)C
• Canonical SMILES: Cc1ccc(s1)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C11H17BO2S/c1-8-6-7-9(15-8)12-13-10(2,3)11(4,5)14-12/h6-7H,1-5H3
• InChIKey: LTOLNTYOBPPFLS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,4,5,5-tetramethyl-2-(5-methylthiophen-2-yl)-1,3,2-dioxaborolane
• IUPAC传统名: 4,4,5,5-tetramethyl-2-(5-methylthiophen-2-yl)-1,3,2-dioxaborolane
• 别名: 5-(2-甲基噻吩)-4,4,5,5-四甲基-1,3,2-二氧杂硼烷; 5-甲基噻吩-2-硼酸频哪醇酯; 5-(2-Methylthiophene)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane; 5-Methylthiophene-2-boronic acid, pinacol ester; 5-Methylthiophene-2-boronic acid pinacol ester; 4,4,5,5-Tetramethyl-2-(5-methylthiophen-2-yl)-1,3,2-dioxaborolane

登记号

• CAS号: 476004-80-5
• MDL号: MFCD05664108
• PubChem SID: 24884082; 162068400
• PubChem CID: 11816940

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.1147
• LogD (pH = 7.4): 4.1147
• Log P: 4.1147
• 摩尔折射率: 57.0351 cm^3
• 极化性: 24.424173 Å^3
• 极化表面积: 18.46 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

• 闪点: 105 °C; 221 °F
• 密度: 0.937; 0.937 g/mL at 25 °C(lit.)

安全信息

• 保存注意事项: Irritant
• 德国WGK号: 2

产品相关信息

• 纯度: 95%; 95+%
• 杂质: 4-5% pinacol
• Empirical Formula (Hill Notation): C11H17BO2S

详细说明

Sigma Aldrich - 655074

包装
1, 10 g in glass bottle