2-(4-chloro-2,6-difluorophenyl)acetonitrile

• ChemBase编号: 100088
• 分子式: C8H4ClF2N
• 平均质量: 187.5738664
• 单一同位素质量: 187.00003325
• SMILES: Fc1c(c(cc(c1)Cl)F)CC#N
• Canonical SMILES: N#CCc1c(F)cc(cc1F)Cl
• InChI: InChI=1S/C8H4ClF2N/c9-5-3-7(10)6(1-2-12)8(11)4-5/h3-4H,1H2
• InChIKey: JPQBMSUBGQQICQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-chloro-2,6-difluorophenyl)acetonitrile
• IUPAC传统名: 2-(4-chloro-2,6-difluorophenyl)acetonitrile
• 别名: 4-Chloro-2,6-difluorobenzeneacetonitrile; (4-Chloro-2,6-difluorophenyl)acetonitrile; 2,6-Difluoro-4-chlorobenzyl Cyanide; 4-Chloro-2,6-difluorophenylacetonitrile

登记号

• CAS号: 537033-53-7
• MDL号: MFCD03094465
• PubChem SID: 162087383
• PubChem CID: 2773572

理论计算性质

• Acid pKa: 10.279476
• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 2.5583844
• LogD (pH = 7.4): 2.5578191
• Log P: 2.5583916
• 摩尔折射率: 41.5825 cm^3
• 极化性: 15.266127 Å^3
• 极化表面积: 23.79 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: Irritant

详细说明

Toronto Research Chemicals - C365320

A tri-halogenated phenylacetonitrile used in the preparation of pyrrolidine-2-carboxamides as anticancer agents.