2-(tetramethyl-1,3,2-dioxaborolan-2-yl)aniline

• ChemBase编号: 74663
• 分子式: C12H18BNO2
• 平均质量: 219.08782
• 单一同位素质量: 219.14305922
• SMILES: O1C(C)(C(OB1c1c(cccc1)N)(C)C)C
• Canonical SMILES: Nc1ccccc1B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C12H18BNO2/c1-11(2)12(3,4)16-13(15-11)9-7-5-6-8-10(9)14/h5-8H,14H2,1-4H3
• InChIKey: ZCJRWQDZPIIYLM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
• IUPAC传统名: 2-(tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
• 别名: 2-(4,4,5,5-四甲基-1,3,2-二氧杂环戊硼烷-2-基)苯胺; 2-氨基苯硼酸频哪醇酯; 2-氨基苯硼酸 频哪醇 酯; 2-Aminophenylboronic acid pinacol ester; 2-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)aniline; 2-(Aminophenyl)boronic acid, pinacol ester; 2-AMINOPHENYLBORONIC ACID PINACOL ESTER; 2-Aminophenylboronic acid pinacol ester; 2-(2-Aminophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane; 2-Aminobenzeneboronic acid pinacol ester

登记号

• CAS号: 191171-55-8
• MDL号: MFCD02179448
• Beilstein号: 8548809
• PubChem SID: 162039582; 24880867
• PubChem CID: 2734652

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1159513
• LogD (pH = 7.4): 3.1171842
• Log P: 3.1172
• 摩尔折射率: 60.4135 cm^3
• 极化性: 25.144579 Å^3
• 极化表面积: 44.48 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: 63-68 °C(lit.); 63-68°C; 65-70°C

安全信息

• 保存注意事项: Air Sensitive; 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: 26-36; 26-37
• TSCA收录: 否
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H315-H319-H335
• GHS警示性声明: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• 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): C12H18BNO2

详细说明

Sigma Aldrich - 576557

包装
1, 5 g in glass bottle
Application
Reactant involved in synthesis of:
• Indolo[3,4-cd][1]benzazepines via Pictet-Spengler-type cyclizations1
• Antimicrobial amphiphilic aryl peptideomimetics2
• Pyridoquinazolines and benzo[h][1,6]naphthyridines via intramolecular electrophilic substitution reactions3
• Thienopyridine derivatives4
• Dihydroquinolones5
• Methacrylamidophenylboronic acids6