3-bromo-4-[3-(2-bromo-4-cyanophenoxy)propoxy]benzonitrile

• ChemBase编号: 162198
• 分子式: C17H12Br2N2O2
• 平均质量: 436.09738
• 单一同位素质量: 433.92655163
• SMILES: c1c(cc(c(c1)OCCCOc1ccc(cc1Br)C#N)Br)C#N
• Canonical SMILES: N#Cc1ccc(c(c1)Br)OCCCOc1ccc(cc1Br)C#N
• InChI: InChI=1S/C17H12Br2N2O2/c18-14-8-12(10-20)2-4-16(14)22-6-1-7-23-17-5-3-13(11-21)9-15(17)19/h2-5,8-9H,1,6-7H2
• InChIKey: LAHOXIOBTZVRCT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-bromo-4-[3-(2-bromo-4-cyanophenoxy)propoxy]benzonitrile
• IUPAC传统名: 3-bromo-4-[3-(2-bromo-4-cyanophenoxy)propoxy]benzonitrile
• 别名: 4,4'-[1,3-Propanediylbis(oxy)]bis[3-bromo-benzonitrile; 1,3-Bis(2'bromo-4'-cyano-phenoxy)propane

登记号

• CAS号: 93840-60-9
• PubChem SID: 162256333
• PubChem CID: 13761045

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.7692814
• LogD (pH = 7.4): 4.7692814
• Log P: 4.7692814
• 摩尔折射率: 94.6276 cm^3
• 极化性: 36.168755 Å^3
• 极化表面积: 66.04 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform
• 外观: White Solid

详细说明

Toronto Research Chemicals - B414990

An intermediate in the preparation of Dibromopropamidine.