4-[3-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]morpholine

• ChemBase编号: 141569
• 分子式: C17H24BNO4
• 平均质量: 317.18776
• 单一同位素质量: 317.17983865
• SMILES: B1(OC(C(O1)(C)C)(C)C)c1cccc(c1)C(=O)N1CCOCC1
• Canonical SMILES: O=C(c1cccc(c1)B1OC(C(O1)(C)C)(C)C)N1CCOCC1
• InChI: InChI=1S/C17H24BNO4/c1-16(2)17(3,4)23-18(22-16)14-7-5-6-13(12-14)15(20)19-8-10-21-11-9-19/h5-7,12H,8-11H2,1-4H3
• InChIKey: PKONGXZPUDFPPH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]morpholine
• IUPAC传统名: 4-[3-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]morpholine
• 别名: 4-[3-(4,4,5,5-四甲基-1,3,2-二氧杂硼烷-2-基)苯甲酰基]吗啉; 3-(吗啉-4-羰基)苯硼酸频哪醇酯; 3-(4-吗啉基羰基)苯硼酸频哪醇酯; 4-[3-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]morpholine; 3-(Morpholine-4-carbonyl)phenylboronic acid pinacol ester; 4-[4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]morpholine; 3-(4-Morpholinylcarbonyl)benzeneboronic acid pinacol ester

登记号

• CAS号: 1036991-25-9
• MDL号: MFCD09266172
• PubChem SID: 162235803
• PubChem CID: 46739724

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.7019
• LogD (pH = 7.4): 2.7019
• Log P: 2.7019
• 摩尔折射率: 83.6594 cm^3
• 极化性: 34.164803 Å^3
• 极化表面积: 48.0 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: 78-84 °C

安全信息

• 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
• 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%
• Empirical Formula (Hill Notation): C17H24BNO4

详细说明

Sigma Aldrich - 699438

包装
1, 5 g in glass bottle