4,4,5,5-tetramethyl-2-[(E)-2-(thiophen-3-yl)ethenyl]-1,3,2-dioxaborolane

• ChemBase编号: 140475
• 分子式: C12H17BO2S
• 平均质量: 236.13818
• 单一同位素质量: 236.10423118
• SMILES: B1(OC(C(O1)(C)C)(C)C)/C=C/c1ccsc1
• Canonical SMILES: CC1(C)OB(OC1(C)C)/C=C/c1cscc1
• InChI: InChI=1S/C12H17BO2S/c1-11(2)12(3,4)15-13(14-11)7-5-10-6-8-16-9-10/h5-9H,1-4H3/b7-5+
• InChIKey: MIMMTIXICVRKJI-FNORWQNLSA-N

名称和登记号

名称

• IUPAC标准名: 4,4,5,5-tetramethyl-2-[(E)-2-(thiophen-3-yl)ethenyl]-1,3,2-dioxaborolane
• IUPAC传统名: 4,4,5,5-tetramethyl-2-[(E)-2-(thiophen-3-yl)ethenyl]-1,3,2-dioxaborolane
• 别名: E-2-(噻吩-3-基)乙烯基硼酸频哪醇酯; 反式-2-(噻吩-3-基)乙烯基硼酸频哪醇酯; 4,4,5,5-Tetramethyl-2-[(1E)-2-(3-thienyl)ethenyl]-1,3,2-dioxaborolane; E-2-(Thiophen-3-yl)vinylboronic acid pinacol ester; trans-2-(Thiophen-3-yl)vinylboronic acid pinacol ester; E-2-(THIOPHEN-3-YL)VINYLBORONIC ACID PINACOL ESTER

登记号

• CAS号: 736987-75-0
• MDL号: MFCD06659956
• PubChem SID: 162234719; 24885551
• PubChem CID: 16218349

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.3052
• LogD (pH = 7.4): 4.3052
• Log P: 4.3052
• 摩尔折射率: 62.5954 cm^3
• 极化性: 26.177565 Å^3
• 极化表面积: 18.46 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

• 沸点: 106-108 °C/0.2 mmHg
• 闪点: >110 °C; >230 °F
• 密度: 1.073 g/mL at 25 °C
• 折射率: n20/D 1.5376

安全信息

• 德国WGK号: 3

产品相关信息

• 纯度: 90%; 98%
• Empirical Formula (Hill Notation): C12H17BO2S

详细说明

Sigma Aldrich - 680257

包装
1, 5 g in glass bottle