6-methyl-2-[(1E)-prop-1-en-1-yl]-1,3,6,2-dioxazaborocane-4,8-dione

• ChemBase编号: 141181
• 分子式: C8H12BNO4
• 平均质量: 196.99618
• 单一同位素质量: 197.08593827
• SMILES: B1(OC(=O)CN(CC(=O)O1)C)/C=C/C
• Canonical SMILES: C/C=C/B1OC(=O)CN(CC(=O)O1)C
• InChI: InChI=1S/C8H12BNO4/c1-3-4-9-13-7(11)5-10(2)6-8(12)14-9/h3-4H,5-6H2,1-2H3/b4-3+
• InChIKey: PKQGENZEEBZVIL-ONEGZZNKSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-2-[(1E)-prop-1-en-1-yl]-1,3,6,2-dioxazaborocane-4,8-dione
• IUPAC传统名: 6-methyl-2-[(1E)-prop-1-en-1-yl]-1,3,6,2-dioxazaborocane-4,8-dione
• 别名: 反式-1-丙烯基硼酸甲基亚氨基二乙酸酯; trans-1-Propenylboronic acid MIDA ester

登记号

• CAS号: 1104637-46-8
• MDL号: MFCD11215252
• PubChem SID: 162235416
• PubChem CID: 71310577

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.4362293
• LogD (pH = 7.4): 1.4450859
• Log P: 1.4452
• 摩尔折射率: 45.4579 cm^3
• 极化性: 19.579477 Å^3
• 极化表面积: 55.84 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: 117-122 °C

安全信息

• 德国WGK号: 3
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

产品相关信息

• Empirical Formula (Hill Notation): C8H12BNO4

详细说明

Sigma Aldrich - 701831

包装
1, 5, 25 g in glass bottle
Application
Reactant for:
• Tandem intramolecular Michael addition/alkene migration1MIDA boronates as stable boronic acid surrogates for classically challenging cross-couplingsSuzuki Cross-Coupling with MIDA Boronates