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

• ChemBase编号: 77089
• 分子式: C17H26BNO3
• 平均质量: 303.20424
• 单一同位素质量: 303.2005741
• SMILES: O1CCN(Cc2cccc(c2)B2OC(C(O2)(C)C)(C)C)CC1
• Canonical SMILES: CC1(C)OB(OC1(C)C)c1cccc(c1)CN1CCOCC1
• InChI: InChI=1S/C17H26BNO3/c1-16(2)17(3,4)22-18(21-16)15-7-5-6-14(12-15)13-19-8-10-20-11-9-19/h5-7,12H,8-11,13H2,1-4H3
• InChIKey: RCGRLLZELIIKDH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[3-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl}morpholine
• IUPAC传统名: 4-{[3-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl}morpholine
• 别名: 3-[4-(4,4,5,5-四甲基-1,3,2-二氧杂硼烷-2-基)苄基]吗啉; 3-(4-吗啉甲基)苯硼酸频哪醇酯; 3-(4-吗啉甲基)苯硼酸频哪酯; 4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzyl]morpholine; 3-[4-(4,4,5,5-Tetramethyl-1,3,2-dioxaboran-2-yl)benzyl]morpholine; 3-(4-Morpholinomethyl)phenylboronic acid pinacol ester; 3-(4-Methylmorpholine)benzeneboronic acid, pinacol ester; 3-(Morpholin-4-ylmethyl)benzeneboronic acid, pinacol ester 97%; 4-[3-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)benzyl]morpholine; 3-(4-Morpholinylmethyl)benzeneboronic acid pinacol ester 97%

登记号

• CAS号: 364794-80-9
• MDL号: MFCD06797489
• PubChem SID: 162041963
• PubChem CID: 2795578

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.6388881
• LogD (pH = 7.4): 3.4161417
• Log P: 3.4447
• 摩尔折射率: 83.3303 cm^3
• 极化性: 34.69633 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: 47-48.5°C; 50-53°C; 52-56 °C
• 闪点: >110 °C; >230 °F

安全信息

• 保存注意事项: Corrosive
• 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: 95%; 97%; 98%
• Empirical Formula (Hill Notation): C17H26BNO3

详细说明

Sigma Aldrich - 699446

包装
1 g in glass bottle