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

• ChemBase编号: 141884
• 分子式: C12H16BNO4
• 平均质量: 249.07074
• 单一同位素质量: 249.1172384
• SMILES: B1(OC(C(O1)(C)C)(C)C)c1cccc(c1)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1cccc(c1)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C12H16BNO4/c1-11(2)12(3,4)18-13(17-11)9-6-5-7-10(8-9)14(15)16/h5-8H,1-4H3
• InChIKey: JWEAFTZTLIGAQU-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• CAS号: 68716-48-3
• MDL号: MFCD05663879
• PubChem SID: 24882506; 162236117
• PubChem CID: 11265164

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: 25.871016 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: 76-80 °C(lit.)

安全信息

• 欧盟危险性物质标志: 刺激性(Irritant) (Xi)
• 德国WGK号: 2
• 危险公开号: 36/37/38
• 安全公开号: 26-36/37
• 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
• 个人保护装置: dust mask type N95 (US), Eyeshields, Gloves
• 保存温度: 2-8°C

产品相关信息

• 纯度: 97%; 98%
• Empirical Formula (Hill Notation): C12H16BNO4

详细说明

Sigma Aldrich - 632708

包装
1, 5 g in glass bottle

Toronto Research Chemicals - N494320

3-Nitrophenylboronic Acid Pinacol Ester is used in the preparation of [(pyrimidoindolyl)phenyl]benzamide derivatives and analogs as Janus kinase inhibitors.

参考文献

• Hubschwerlen, C., et al.: J. Med, Chem., 35, 1385 (1992)