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

• ChemBase编号: 88940
• 分子式: C10H17BN2O2
• 平均质量: 208.06518
• 单一同位素质量: 208.13830819
• SMILES: O1C(C(OB1c1c([nH]nc1)C)(C)C)(C)C
• Canonical SMILES: Cc1[nH]ncc1B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C10H17BN2O2/c1-7-8(6-12-13-7)11-14-9(2,3)10(4,5)15-11/h6H,1-5H3,(H,12,13)
• InChIKey: MSJAEFFWTBMIKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole; 3-methyl-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole
• IUPAC传统名: 3-methyl-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-pyrazole; 3-methyl-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole
• 别名: 3-甲基-4-(4,4,5,5-四甲基-[1,3,2]二氧杂戊硼烷-2-基)-1H-吡唑; 3-甲基-1H-吡唑-4-硼酸频哪醇酯; 5-Methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole; 5-Methyl-1H-pyrazole-4-boronic acid, pinacol ester 96%; 3-Methylpyrazole-4-boronic acid, pinacol ester; 3-Methyl-4-(4,4,5,5-tetramethyl-[1,3,2]dioxaborolan-2-yl)-1H-pyrazole; 3-Methyl-1H-pyrazole-4-boronic acid pinacol ester; 3-Methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole

登记号

• CAS号: 936250-20-3
• MDL号: MFCD08690235
• PubChem SID: 162075829
• PubChem CID: 17750270

理论计算性质

• Acid pKa: 10.392188
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3979897
• LogD (pH = 7.4): 2.3979566
• Log P: 2.3984
• 摩尔折射率: 53.992 cm^3
• 极化性: 22.579262 Å^3
• 极化表面积: 47.14 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: 129-134 °C

安全信息

• 保存注意事项: Irritant/Keep Cold
• 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
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H315-H319-H335
• GHS警示性声明: P261-P305 + P351 + P338
• 个人保护装置: dust mask type N95 (US), Eyeshields, Gloves

产品相关信息

• 纯度: 95+%; 97%
• Empirical Formula (Hill Notation): C10H17BN2O2

详细说明

Sigma Aldrich - 706078

包装
1 g in glass bottle
250 mg in glass bottle