3-(4-methylphenyl)-3-(trifluoromethyl)-3H-diazirine

• ChemBase编号: 174224
• 分子式: C9H7F3N2
• 平均质量: 200.1604896
• 单一同位素质量: 200.05613289
• SMILES: c1c(ccc(c1)C)C1(N=N1)C(F)(F)F
• Canonical SMILES: FC(C1(N=N1)c1ccc(cc1)C)(F)F
• InChI: InChI=1S/C9H7F3N2/c1-6-2-4-7(5-3-6)8(13-14-8)9(10,11)12/h2-5H,1H3
• InChIKey: MZEBDXPEMDZNHB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-methylphenyl)-3-(trifluoromethyl)-3H-diazirine
• IUPAC传统名: 3-(4-methylphenyl)-3-(trifluoromethyl)diazirine
• 别名: 3-(4-Methylphenyl)-3-(trifluoromethyl)-3H-diazirine; 3-(4-Methylphenyl)-3-(trifluoromethyl)diazirine

登记号

• CAS号: 87736-85-4
• PubChem SID: 164230134
• PubChem CID: 137345

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.7770944
• LogD (pH = 7.4): 3.7770944
• Log P: 3.7770944
• 摩尔折射率: 44.7735 cm^3
• 极化性: 16.120064 Å^3
• 极化表面积: 24.72 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Dichloromethane; Diethyl Ether; Ethyl Acetate
• 外观: Yellow Oil

详细说明

Toronto Research Chemicals - M326005

3-(4-Methylphenyl)-3-(trifluoromethyl)diazirine is used in photoaffinity probes.

参考文献

• Platz, M., et al.: Bioconjugate Chem., 2, 337 (1991)