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

• ChemBase编号: 100087
• 分子式: C8H4BrF2N
• 平均质量: 232.0248664
• 单一同位素质量: 230.94951757
• SMILES: Fc1c(c(cc(c1)Br)F)CC#N
• Canonical SMILES: N#CCc1c(F)cc(cc1F)Br
• InChI: InChI=1S/C8H4BrF2N/c9-5-3-7(10)6(1-2-12)8(11)4-5/h3-4H,1H2
• InChIKey: LAQFPQSYKMWFAW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-bromo-2,6-difluorophenyl)acetonitrile
• IUPAC传统名: 2-(4-bromo-2,6-difluorophenyl)acetonitrile
• 别名: 4-Bromo-2,6-difluorophenylacetonitrile; 4-Bromo-2,6-difluorobenzeneacetonitrile; (4-Bromo-2,6-difluorophenyl)acetonitrile; 2,6-Difluoro-4-bromobenzyl Cyanide

登记号

• CAS号: 537033-52-6
• MDL号: MFCD03094464
• PubChem SID: 162086260
• PubChem CID: 2773311

理论计算性质

• Acid pKa: 10.315722
• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 2.7230928
• LogD (pH = 7.4): 2.722573
• Log P: 2.7230995
• 摩尔折射率: 44.4005 cm^3
• 极化性: 16.374554 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 - B683465

A tri-halogenated phenylacetonitrile used in the preparation of azolidinone antibacterials.

参考文献

• Komine, T. et al.: J. Med. Chem., 51, 6558 (2008)