{4-[3-(trifluoromethyl)-3H-diazirin-3-yl]phenyl}methanol

• ChemBase编号: 179095
• 分子式: C9H7F3N2O
• 平均质量: 216.1598896
• 单一同位素质量: 216.05104751
• SMILES: c1c(ccc(c1)CO)C1(N=N1)C(F)(F)F
• Canonical SMILES: OCc1ccc(cc1)C1(N=N1)C(F)(F)F
• InChI: InChI=1S/C9H7F3N2O/c10-9(11,12)8(13-14-8)7-3-1-6(5-15)2-4-7/h1-4,15H,5H2
• InChIKey: UZHHTEASLDJYBO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {4-[3-(trifluoromethyl)-3H-diazirin-3-yl]phenyl}methanol
• IUPAC传统名: {4-[3-(trifluoromethyl)diazirin-3-yl]phenyl}methanol
• 别名: 4-[3-(Trifluoromethyl)-3H-diazirin-3-yl]-benzenemethanol; 4-[3-(Trifluoromethyl)-3H-diazirin-3-yl]benzyl Alcohol

登记号

• CAS号: 87736-88-7
• PubChem SID: 164235005
• PubChem CID: 11367905

理论计算性质

• Acid pKa: 14.987459
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.496323
• LogD (pH = 7.4): 2.496323
• Log P: 2.496323
• 摩尔折射率: 46.5482 cm^3
• 极化性: 16.90863 Å^3
• 极化表面积: 44.95 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

• 溶解度: Dichloromethane; Diethyl Ether; Methanol
• 外观: Yellow Oil

安全信息

• 保存条件: Refrigerator

详细说明

Toronto Research Chemicals - T791255

Photoaffinity reagent. Photo-induced crosslinking reagent.

参考文献

• Song, Z. et al.; Org. Lett. 11, 4882 (2009)
• Smith, D. et al.; Chem. Comm. 44, 5728 (2008)