4-[3-(trifluoromethyl)phenoxy]benzonitrile

• ChemBase编号: 41674
• 分子式: C14H8F3NO
• 平均质量: 263.2146296
• 单一同位素质量: 263.05579854
• SMILES: c1(cc(Oc2ccc(cc2)C#N)ccc1)C(F)(F)F
• Canonical SMILES: N#Cc1ccc(cc1)Oc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C14H8F3NO/c15-14(16,17)11-2-1-3-13(8-11)19-12-6-4-10(9-18)5-7-12/h1-8H
• InChIKey: QAEJDCVHJBSIKH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(trifluoromethyl)phenoxy]benzonitrile
• IUPAC传统名: 4-[3-(trifluoromethyl)phenoxy]benzonitrile
• 别名: 4-[3-(Trifluoromethyl)phenoxy]benzenecarbonitrile; 3-(4-Cyanophenoxy)benzotrifluoride; 4-Cyano-3'-(trifluoromethyl)diphenyl ether; 4-[3-(Trifluoromethyl)phenoxy]benzonitrile

登记号

• MDL号: MFCD01871521
• PubChem SID: 162046437
• PubChem CID: 2783048

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 4.2074776
• LogD (pH = 7.4): 4.2074776
• Log P: 4.2074776
• 摩尔折射率: 63.9941 cm^3
• 极化性: 23.533188 Å^3
• 极化表面积: 33.02 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 59 - 61 °C; 59-61°C

安全信息

• 保存注意事项: IRRITANT; Irritant
• TSCA收录: false

产品相关信息

• 纯度: >95%