3,5-dimethyl-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2-oxazole

• ChemBase编号: 87793
• 分子式: C11H18BNO3
• 平均质量: 223.07652
• 单一同位素质量: 223.13797384
• SMILES: B1(c2c(onc2C)C)OC(C(O1)(C)C)(C)C
• Canonical SMILES: Cc1onc(c1B1OC(C(O1)(C)C)(C)C)C
• InChI: InChI=1S/C11H18BNO3/c1-7-9(8(2)14-13-7)12-15-10(3,4)11(5,6)16-12/h1-6H3
• InChIKey: CVLHETBAROWASE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5-dimethyl-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2-oxazole
• IUPAC传统名: 3,5-dimethyl-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2-oxazole
• 别名: 3,5-二甲基-4-(4,4,5,5-四甲基-1,3,2-二氧杂硼烷-2-基)异噁唑; 3,5-二甲基异噁唑硼酸频哪醇酯; 3,5-二甲基异噁唑-4-硼酸频哪醇酯; 3,5-Dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolane-2-yl)isoxazole; 3,5-Dimethylisoxazoleboronic acid pinacol ester; 3,5-Dimethylisoxazole-4-boronic acid pinacol ester; 3,5-Dimethylisoxazole-4-boronic acid, pinacol ester; 3,5-Dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoxazole; 3,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolane-2-yl)isoxazole; 3,5-Dimethylisoxazole-4-boronic acid, pinacol ester 97%

登记号

• CAS号: 832114-00-8
• MDL号: MFCD05863910
• PubChem SID: 24883299; 162074833
• PubChem CID: 2758656

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.5902762
• LogD (pH = 7.4): 2.5902996
• Log P: 2.5903
• 摩尔折射率: 56.8963 cm^3
• 极化性: 23.529745 Å^3
• 极化表面积: 44.49 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: 94-99°C; 95-99 °C(lit.)

安全信息

• 保存注意事项: Harmful/Irritant/Light Sensitive/Store under Argon
• 德国WGK号: 3

产品相关信息

• 纯度: 95+%; 97%; 98%
• Empirical Formula (Hill Notation): C11H18BNO3

详细说明

Sigma Aldrich - 643882

包装
1, 5 g in glass bottle