N-[2-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]formamide

• ChemBase编号: 75176
• 分子式: C13H18BNO3
• 平均质量: 247.09792
• 单一同位素质量: 247.13797384
• SMILES: N(c1c(cccc1)B1OC(C(O1)(C)C)(C)C)C=O
• Canonical SMILES: O=CNc1ccccc1B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C13H18BNO3/c1-12(2)13(3,4)18-14(17-12)10-7-5-6-8-11(10)15-9-16/h5-9H,1-4H3,(H,15,16)
• InChIKey: GXTTWKFHLLCWMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]formamide
• IUPAC传统名: N-[2-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]formamide
• 别名: 2-甲酰氨基苯基硼酸频哪醇酯; N-[2-(4,4,5,5-四甲基-1,3,2-二氧硼戊环-2-基)苯基]甲酰胺; 2-(甲酰胺基)苯硼酸频哪醇酯; N-[2-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]formamide; 2-(Formylamino)benzeneboronic acid, pinacol ester; 2-Formamidophenylboronic acid pinacol ester; 2-(Formylamino)phenylboronic acid pinacol ester; N-[2-(4,4,5,5-TETRAMETHYL-1,3,2-DIOXABOROLAN-2-YL)PHENYL]FORMAMIDE

登记号

• CAS号: 480425-36-3
• MDL号: MFCD03789264
• PubChem SID: 162040094; 24881554
• PubChem CID: 2774005

理论计算性质

• Acid pKa: 14.01196
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1245
• LogD (pH = 7.4): 3.1244998
• Log P: 3.1245
• 摩尔折射率: 66.0856 cm^3
• 极化性: 27.036789 Å^3
• 极化表面积: 47.56 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: 85-89 °C(lit.); 85-89°C

安全信息

• 保存注意事项: Irritant/Store under Argon
• 德国WGK号: 3
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

产品相关信息

• 纯度: 97%; 98%
• Empirical Formula (Hill Notation): C13H18BNO3

详细说明

Sigma Aldrich - 595098

包装
1, 5 g in glass bottle