1-benzyl-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole

• ChemBase编号: 74826
• 分子式: C16H21BN2O2
• 平均质量: 284.16114
• 单一同位素质量: 284.16960832
• SMILES: n1(Cc2ccccc2)cc(B2OC(C(O2)(C)C)(C)C)cn1
• Canonical SMILES: CC1(C)OB(OC1(C)C)c1cnn(c1)Cc1ccccc1
• InChI: InChI=1S/C16H21BN2O2/c1-15(2)16(3,4)21-17(20-15)14-10-18-19(12-14)11-13-8-6-5-7-9-13/h5-10,12H,11H2,1-4H3
• InChIKey: ZVPORPUUZXIPEF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-benzyl-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole
• IUPAC传统名: 1-benzyl-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
• 别名: 1-苄基-4-(4,4,5,5-四甲基-1,3,2-二氧杂环硼戊烷-2-基)-1H-吡唑; 1-苄基-4-吡唑硼酸频哪醇酯; 1-苄基吡唑-4-硼酸频哪醇酯; 1-(Phenylmethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole; 1-Benzyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole, {[4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazol-1-yl]methyl}benzene; 1-Benzyl-1H-pyrazole-4-boronic acid, pinacol ester; 1-BENZYL-4-(4,4,5,5-TETRAMETHYL-1,3,2-DIOXABOROLAN-2-YL)-1H-PYRAZOLE; 1-Benzyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole; 1-Benzyl-4-pyrazole boronic acid pinacol ester; 1-Benzylpyrazole-4-boronic acid pinacol ester

登记号

• CAS号: 761446-45-1
• MDL号: MFCD03789252
• PubChem SID: 162039744; 24882750
• PubChem CID: 2734771

理论计算性质

• 极化表面积: 36.28 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.950871
• LogD (pH = 7.4): 3.9508996
• Log P: 3.9509
• 摩尔折射率: 89.2291 cm^3
• 极化性: 32.173008 Å^3

分子性质

理化性质

• 熔点: 86-90 °C(lit.); 86-91°C

安全信息

• 保存注意事项: Irritant/Store under Argon
• 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

• 纯度: 95%; 95+%; 97%; 98%
• Empirical Formula (Hill Notation): C16H21BN2O2

详细说明

Sigma Aldrich - 636002

包装
1, 5 g in glass bottle