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

• ChemBase编号: 291808
• 分子式: C10H15BF2N2O2
• 平均质量: 244.0461064
• 单一同位素质量: 244.11946457
• SMILES: CC1(C)OB(OC1(C)C)c1cn(nc1)C(F)F
• Canonical SMILES: FC(n1ncc(c1)B1OC(C(O1)(C)C)(C)C)F
• InChI: InChI=1S/C10H15BF2N2O2/c1-9(2)10(3,4)17-11(16-9)7-5-14-15(6-7)8(12)13/h5-6,8H,1-4H3
• InChIKey: SACVSUQLLHEZLY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(difluoromethyl)-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole
• IUPAC传统名: 1-(difluoromethyl)-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
• 别名: 1-(Difluoromethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole

登记号

• CAS号: 1206640-82-5
• MDL号: MFCD17011852
• PubChem SID: 180677339
• PubChem CID: 49757986

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.0284922
• LogD (pH = 7.4): 3.0284998
• Log P: 3.0285
• 摩尔折射率: 64.6254 cm^3
• 极化性: 22.205494 Å^3
• 极化表面积: 36.28 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 95+%