2-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-5-(trifluoromethyl)benzonitrile

• ChemBase编号: 291545
• 分子式: C13H13BF3NO2
• 平均质量: 283.0540296
• 单一同位素质量: 283.09914372
• SMILES: N#Cc1cc(C(F)(F)F)ccc1B1OCC(C)(C)CO1
• Canonical SMILES: N#Cc1cc(ccc1B1OCC(CO1)(C)C)C(F)(F)F
• InChI: InChI=1S/C13H13BF3NO2/c1-12(2)7-19-14(20-8-12)11-4-3-10(13(15,16)17)5-9(11)6-18/h3-5H,7-8H2,1-2H3
• InChIKey: VJLXENOHERNTEB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-5-(trifluoromethyl)benzonitrile
• IUPAC传统名: 2-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-5-(trifluoromethyl)benzonitrile
• 别名: 2-(5,5-Dimethyl-1,3,2-dioxaborinan-2-yl)-5-(trifluoromethyl)benzonitrile

登记号

• CAS号: 883898-98-4
• MDL号: MFCD08689554
• PubChem SID: 180677076
• PubChem CID: 11536491

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.7756
• LogD (pH = 7.4): 4.7756
• Log P: 4.7756
• 摩尔折射率: 62.9191 cm^3
• 极化性: 25.102718 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

产品相关信息

• 纯度: 95+%