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

• ChemBase编号: 71338
• 分子式: C11H17BO2S
• 平均质量: 224.12748
• 单一同位素质量: 224.10423118
• SMILES: B1(c2c(csc2)C)OC(C(O1)(C)C)(C)C
• Canonical SMILES: Cc1cscc1B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C11H17BO2S/c1-8-6-15-7-9(8)12-13-10(2,3)11(4,5)14-12/h6-7H,1-5H3
• InChIKey: XXSMGZQARORQMO-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• CAS号: 476620-20-9
• MDL号: MFCD09265133
• PubChem SID: 24885528; 162036928
• PubChem CID: 16218347

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.037
• LogD (pH = 7.4): 4.037
• Log P: 4.037
• 摩尔折射率: 57.8601 cm^3
• 极化性: 24.422604 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

• 沸点: 72-75 °C/0.2-0.3 mmHg
• 闪点: >110 °C; >230 °F
• 密度: 1.031 g/mL at 25 °C
• 折射率: n20/D 1.5039

安全信息

• 保存注意事项: IRRITANT
• 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
• 安全公开号: 26-37
• TSCA收录: 否
• GHS危险品标识: GHS07
• GHS危险声明: H315-H319-H335
• GHS警示性声明: P261-P305+P351+P338-P302+P352-P321-P405-P501A

产品相关信息

• 纯度: 95%; 96%
• Empirical Formula (Hill Notation): C11H17BO2S

详细说明

Sigma Aldrich - 680001

包装
1 g in glass bottle