4,4,5,5-tetramethyl-2-{2H,3H-thieno[3,4-b][1,4]dioxin-5-yl}-1,3,2-dioxaborolane

• ChemBase编号: 92933
• 分子式: C12H17BO4S
• 平均质量: 268.13698
• 单一同位素质量: 268.09406042
• SMILES: O1c2csc(c2OCC1)B1OC(C(O1)(C)C)(C)C
• Canonical SMILES: CC1(C)OB(OC1(C)C)c1scc2c1OCCO2
• InChI: InChI=1S/C12H17BO4S/c1-11(2)12(3,4)17-13(16-11)10-9-8(7-18-10)14-5-6-15-9/h7H,5-6H2,1-4H3
• InChIKey: HRLHWIMNIQOHRF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,4,5,5-tetramethyl-2-{2H,3H-thieno[3,4-b][1,4]dioxin-5-yl}-1,3,2-dioxaborolane
• IUPAC传统名: 4,4,5,5-tetramethyl-2-{2H,3H-thieno[3,4-b][1,4]dioxin-5-yl}-1,3,2-dioxaborolane
• 别名: 5-(4,4,5,5-Tetramethyl-[1,3,2]dioxaborolan-2-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxine; 5-(4,4,5,5-Tetramethyl-[1,3,2]dioxaborolan-2-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxine; 2,3-Dihydrothieno[3,4-b][1,4]dioxine-5-boronic acid, pinacol ester 97%

登记号

• CAS号: 250726-93-3
• MDL号: MFCD08060541
• PubChem SID: 162079631
• PubChem CID: 15417854

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.8111
• LogD (pH = 7.4): 2.8111
• Log P: 2.8111
• 摩尔折射率: 62.9362 cm^3
• 极化性: 27.005705 Å^3
• 极化表面积: 36.92 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 92.5-94.5°C

安全信息

• 保存注意事项: Toxic/Store under inert gas

产品相关信息

• 纯度: 95%