4,4,5,5-tetramethyl-2-(4-nitrophenyl)-1,3,2-dioxaborolane

• ChemBase编号: 12420
• 分子式: C12H16BNO4
• 平均质量: 249.07074
• 单一同位素质量: 249.1172384
• SMILES: c1c(ccc(c1)B1OC(C(O1)(C)C)(C)C)[N+](=O)[O-]
• Canonical SMILES: CC1(C)OB(OC1(C)C)c1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C12H16BNO4/c1-11(2)12(3,4)18-13(17-11)9-5-7-10(8-6-9)14(15)16/h5-8H,1-4H3
• InChIKey: LUWACRUAJXZANC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,4,5,5-tetramethyl-2-(4-nitrophenyl)-1,3,2-dioxaborolane
• IUPAC传统名: 4,4,5,5-tetramethyl-2-(4-nitrophenyl)-1,3,2-dioxaborolane
• 别名: 4-(4,4,5,5-四甲基-1,3,2-二氧杂戊硼烷-2-基)硝基苯; 4-硝基苯硼酸频哪醇酯; 4-硝基苯硼酸频哪酯; 4-Nitrophenylboronic acid pinacol ester; 2-(4-Nitrophenyl)-4,4,5,5,-tetramethyl-1,3,2-dioxaborolane; 4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)nitrobenzene; 4-Nitrobenzeneboronic acid, pinacol ester; 4-Nitrophenylboronic acid pinacol ester; 4-Nitrobenzeneboronic acid pinacol ester

登记号

• CAS号: 171364-83-3
• MDL号: MFCD02179437
• PubChem SID: 24883300; 160975727
• PubChem CID: 2773555

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.854
• LogD (pH = 7.4): 3.854
• Log P: 3.854
• 摩尔折射率: 62.0336 cm^3
• 极化性: 25.871689 Å^3
• 极化表面积: 61.6 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: 108-109°C; 112-116 °C(lit.); 112-116°C

安全信息

• 保存注意事项: Harmful/Irritant/Hygroscopic/Air Sensitive/Keep Cold/Store under Argon; 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
• TSCA收录: false; 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

产品相关信息

• 纯度: 95%; 98%
• Empirical Formula (Hill Notation): C12H16BNO4

详细说明

Sigma Aldrich - 643890

包装
1, 5 g in glass bottle
Application
Reactant involved in:
• Synthesis of aryl azides 1
• Arylation of allylic chlorides2
• Syntehsis of RNA conjugates3
• Alkoxycarbonylation4
• Synthesis of mTOR and PI3K inhibitors as antitumor agents5
• Electrooxidative synthesis of biaryls6