N-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetamide

• ChemBase编号: 75164
• 分子式: C14H20BNO3
• 平均质量: 261.1245
• 单一同位素质量: 261.15362391
• SMILES: N(c1ccc(cc1)B1OC(C(O1)(C)C)(C)C)C(=O)C
• Canonical SMILES: CC(=O)Nc1ccc(cc1)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C14H20BNO3/c1-10(17)16-12-8-6-11(7-9-12)15-18-13(2,3)14(4,5)19-15/h6-9H,1-5H3,(H,16,17)
• InChIKey: ANGKVUVZQVUVJO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetamide
• IUPAC传统名: N-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetamide
• 别名: 4-乙酰基氨基苯基硼酸频哪醇酯; 4′-(4,4,5,5-四甲基-1,3,2-二氧杂硼烷-2-基)退热冰; 4-乙酰胺基苯硼酸频哪醇酯; 4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)acetanilide; 4-(Acetamido)benzeneboronic acid, pinacol ester; 4′-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)acetanilide; 4-Acetamidophenylboronic acid, pinacol cyclic ester; 4-Acetamidophenylboronic acid pinacol ester; 4'-(4,4,5,5-TETRAMETHYL-1,3,2-DIOXABOROLAN-2-YL)ACETANILIDE

登记号

• CAS号: 214360-60-8
• MDL号: MFCD02093722
• PubChem SID: 24874045; 162040082
• PubChem CID: 2734619

理论计算性质

• Acid pKa: 13.521363
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2259
• LogD (pH = 7.4): 3.2258997
• Log P: 3.2259
• 摩尔折射率: 70.5761 cm^3
• 极化性: 28.876352 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: 160-164 °C(lit.)

安全信息

• 保存注意事项: Irritant/Store under Argon/Keep Cold
• 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
• 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

产品相关信息

• 纯度: 97%; 98%
• Empirical Formula (Hill Notation): C14H20BNO3

详细说明

Sigma Aldrich - 518778

包装
1, 5 g in glass bottle