2-[1-(4-chlorophenyl)ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

• ChemBase编号: 75741
• 分子式: C14H18BClO2
• 平均质量: 264.55552
• 单一同位素质量: 264.1088379
• SMILES: Clc1ccc(cc1)C(=C)B1OC(C(O1)(C)C)(C)C
• Canonical SMILES: C=C(c1ccc(cc1)Cl)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C14H18BClO2/c1-10(11-6-8-12(16)9-7-11)15-17-13(2,3)14(4,5)18-15/h6-9H,1H2,2-5H3
• InChIKey: JGSGBFKOANEXOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(4-chlorophenyl)ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• IUPAC传统名: 2-[1-(4-chlorophenyl)ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• 别名: 1-(4-氯苯基)乙烯基硼酸频哪酯; 4-Chloro-alpha-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)styrene; 2-[1-(4-Chlorophenyl)ethen-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane; 1-(4-Chlorophenyl)vinylboronic acid, pinacol ester; 2-(1-(4-Chlorophenyl)vinyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane; 1-(4-Chlorophenyl)vinylboronic acid pinacol ester

登记号

• CAS号: 850567-54-3
• MDL号: MFCD06659924
• PubChem SID: 162040659
• PubChem CID: 44118526

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.3162
• LogD (pH = 7.4): 4.3162
• Log P: 4.3162
• 摩尔折射率: 70.1156 cm^3
• 极化性: 29.389864 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

• 熔点: 53-56°C; 53-56°C

安全信息

• 保存注意事项: Harmful/Irritant/Store at -20°C/Store under Argon
• 欧盟危险性物质标志: 刺激性(Irritant) (Xi)
• 危险公开号: 36/37/38
• 安全公开号: 26-37-60
• 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: 97%; 98%