4-{[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl}morpholine

• ChemBase编号: 92260
• 分子式: C17H26BNO3
• 平均质量: 303.20424
• 单一同位素质量: 303.2005741
• SMILES: B1(c2ccc(cc2)CN2CCOCC2)OC(C(O1)(C)C)(C)C
• Canonical SMILES: CC1(C)OB(OC1(C)C)c1ccc(cc1)CN1CCOCC1
• InChI: InChI=1S/C17H26BNO3/c1-16(2)17(3,4)22-18(21-16)15-7-5-14(6-8-15)13-19-9-11-20-12-10-19/h5-8H,9-13H2,1-4H3
• InChIKey: JOIXYIWXEYXHHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl}morpholine
• IUPAC传统名: 4-{[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl}morpholine
• 别名: 4-(4-吗啉甲基)苯硼酸频哪酯; 4-[4-(4,4,5,5-四甲基-1,3,2-二氧杂硼烷-2-基)苄基]吗啉; 4-(4-吗啉甲基)苯硼酸频哪醇酯; 4-(4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)benzyl)morpholine; 4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzyl]morpholine; 4-(4-Morpholinylmethyl)benzeneboronic acid pinacol ester; 4-[4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)benzyl]morpholine; 4-[(Morpholin-4-yl)methyl]benzeneboronic acid, pinacol ester; 4-[4-(4,4,5,5-Tetramethyl-1,3,2-dioxaboran-2-yl)benzyl]morpholine; 4-(4-Morpholinomethyl)phenylboronic acid pinacol ester

登记号

• CAS号: 364794-79-6
• MDL号: MFCD04974052
• PubChem SID: 24885549; 162078958
• PubChem CID: 2795502

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.2413335
• LogD (pH = 7.4): 3.369551
• Log P: 3.4447
• 摩尔折射率: 83.3303 cm^3
• 极化性: 34.69628 Å^3
• 极化表面积: 30.93 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 84-89°C; 85-89 °C; 86-89°C

安全信息

• 保存注意事项: Irritant/Moisture Sensitive/Air Sensitive/Store under Argon
• 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: 26-37
• TSCA收录: 否
• GHS危险品标识: GHS07
• GHS危险声明: H315-H319-H335
• GHS警示性声明: P261-P305+P351+P338-P302+P352-P321-P405-P501A

产品相关信息

• 纯度: 97%; 98%
• Empirical Formula (Hill Notation): C17H26BNO3

详细说明

Sigma Aldrich - 680230

包装
1 g in glass bottle