3,4-dimethoxybicyclo[4.2.0]octa-1,3,5-triene-7-carbonitrile

• ChemBase编号: 120936
• 分子式: C11H11NO2
• 平均质量: 189.21054
• 单一同位素质量: 189.0789786
• SMILES: c12c(C(C1)C#N)cc(c(c2)OC)OC
• Canonical SMILES: N#CC1Cc2c1cc(c(c2)OC)OC
• InChI: InChI=1S/C11H11NO2/c1-13-10-4-7-3-8(6-12)9(7)5-11(10)14-2/h4-5,8H,3H2,1-2H3
• InChIKey: HJTHVTHXHHFXMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,4-dimethoxybicyclo[4.2.0]octa-1,3,5-triene-7-carbonitrile; 3,4-dimethoxybicyclo[4.2.0]octa-1(6),2,4-triene-7-carbonitrile
• IUPAC传统名: 3,4-dimethoxybicyclo[4.2.0]octa-1,3,5-triene-7-carbonitrile; 3,4-dimethoxybicyclo[4.2.0]octa-1(6),2,4-triene-7-carbonitrile
• 别名: 4,5-Dimethoxy-1-cyanobenzocyclobutane; 3,4-dimethoxybicyclo[4.2.0]octa-1,3,5-triene-7-carbonitrile

登记号

• CAS号: 35202-54-1
• MDL号: MFCD01846132
• PubChem SID: 162215289
• PubChem CID: 290544

理论计算性质

• 摩尔折射率: 52.4838 cm^3
• 极化性: 19.998367 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
• Acid pKa: 14.129117
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.5017135
• LogD (pH = 7.4): 1.5017135
• Log P: 1.5017135

分子性质

产品相关信息

• 纯度: 95+%