{2-iodo-4-[3-(trifluoromethyl)-3H-diazirin-3-yl]phenyl}methyl benzoate

• ChemBase编号: 171707
• 分子式: C16H10F3IN2O2
• 平均质量: 446.1624796
• 单一同位素质量: 445.97391023
• SMILES: c1c(ccc(c1I)COC(=O)c1ccccc1)C1(N=N1)C(F)(F)F
• Canonical SMILES: Ic1cc(ccc1COC(=O)c1ccccc1)C1(N=N1)C(F)(F)F
• InChI: InChI=1S/C16H10F3IN2O2/c17-16(18,19)15(21-22-15)12-7-6-11(13(20)8-12)9-24-14(23)10-4-2-1-3-5-10/h1-8H,9H2
• InChIKey: NMYGJTXUBZBXPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {2-iodo-4-[3-(trifluoromethyl)-3H-diazirin-3-yl]phenyl}methyl benzoate
• IUPAC传统名: {2-iodo-4-[3-(trifluoromethyl)diazirin-3-yl]phenyl}methyl benzoate
• 别名: 2-Iodo-4-[3-(trifluoromethyl)-3H-diazirin-3-yl]benzyl Benzoate

登记号

• PubChem SID: 164227617
• PubChem CID: 71749519

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 5.9205675
• LogD (pH = 7.4): 5.9205675
• Log P: 5.9205675
• 摩尔折射率: 89.7327 cm^3
• 极化性: 33.69332 Å^3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Dichloromethane; Diethyl Ether; Methanol
• 外观: White Solid

安全信息

• 保存条件: Refrigerator

详细说明

Toronto Research Chemicals - I724770

Intermediate in the preparation of photolabeling and cross-linking reagent.