2-(tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)benzonitrile

• ChemBase编号: 97295
• 分子式: C14H15BF3NO2
• 平均质量: 297.0806096
• 单一同位素质量: 297.11479379
• SMILES: B1(c2c(cc(cc2)C(F)(F)F)C#N)OC(C)(C)C(O1)(C)C
• Canonical SMILES: N#Cc1cc(ccc1B1OC(C(O1)(C)C)(C)C)C(F)(F)F
• InChI: InChI=1S/C14H15BF3NO2/c1-12(2)13(3,4)21-15(20-12)11-6-5-10(14(16,17)18)7-9(11)8-19/h5-7H,1-4H3
• InChIKey: OINNEFWMBQNRSL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)benzonitrile
• IUPAC传统名: 2-(tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)benzonitrile
• 别名: 2-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)benzonitrile; 3-Cyano-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzotrifluoride; 2-Cyano-4-(trifluoromethyl)benzeneboronic acid, pinacol ester; 2-CYANO-4-(TRIFLUOROMETHYL)PHENYLBORONIC ACID PINACOL ESTER

登记号

• CAS号: 1073355-21-1
• MDL号: MFCD09878539
• PubChem SID: 162083906
• PubChem CID: 45933641

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.5982
• LogD (pH = 7.4): 4.5982
• Log P: 4.5982
• 摩尔折射率: 67.4084 cm^3
• 极化性: 26.916779 Å^3
• 极化表面积: 42.25 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

安全信息

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

产品相关信息

• 纯度: 98%