4-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile

• ChemBase编号: 12399
• 分子式: C13H16BNO2
• 平均质量: 229.08264
• 单一同位素质量: 229.12740916
• SMILES: c1c(ccc(c1)B1OC(C(O1)(C)C)(C)C)C#N
• Canonical SMILES: N#Cc1ccc(cc1)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C13H16BNO2/c1-12(2)13(3,4)17-14(16-12)11-7-5-10(9-15)6-8-11/h5-8H,1-4H3
• InChIKey: HOPDTPGXBZCBNP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile
• IUPAC传统名: 4-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile
• 别名: 4-(4,4,5,5-四甲基-1,3,2-二氧杂环戊硼烷-2-基)苯甲腈; 4-氰基苯硼酸频哪醇酯; 4-苯甲腈硼酸频哪酯; 4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile; 4-Cyanobenzeneboronic acid, pinacol ester; 4-Cyanophenylboronic acid pinacol ester; 4-Cyanophenylboronic acid pinacol ester; 4-Cyanophenylboronic acid pinacol ester; 2-(4-Cyanophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane; 4-Cyanobenzeneboronic acid pinacol ester; 4-(4,4,5,5-TETRAMETHYL-1,3,2-DIOXABOROLAN-2-YL)BENZONITRILE

登记号

• CAS号: 171364-82-2
• MDL号: MFCD03093897
• PubChem SID: 160975706; 24874625
• PubChem CID: 2734625

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.7154
• LogD (pH = 7.4): 3.7154
• Log P: 3.7154
• 摩尔折射率: 61.4347 cm^3
• 极化性: 25.83133 Å^3
• 极化表面积: 42.25 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

• 熔点: 95-99 °C(lit.); 95-99°C

安全信息

• 保存注意事项: IRRITANT; Irritant/Keep Cold
• 欧盟危险性物质标志: X; 刺激性(Irritant) (Xi)
• 德国WGK号: 3
• 危险公开号: 22-36/37/38; 36/37/38
• 安全公开号: 26-36; 26-36/37
• TSCA收录: false; 否
• GHS危险品标识: GHS06; GHS07
• GHS警示词: Warning
• GHS危险声明: H301-H315-H319-H335; H315-H319-H335
• GHS警示性声明: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A; P261-P305 + P351 + P338
• 个人保护装置: dust mask type N95 (US), Eyeshields, Gloves

产品相关信息

• 纯度: 97%; 98%
• Empirical Formula (Hill Notation): C13H16BNO2

详细说明

Sigma Aldrich - 527556

包装
1, 5 g in glass bottle