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

• ChemBase编号: 171706
• 分子式: C9H6F3IN2O
• 平均质量: 342.0564196
• 单一同位素质量: 341.94769548
• SMILES: c1c(ccc(c1I)CO)C1(N=N1)C(F)(F)F
• Canonical SMILES: OCc1ccc(cc1I)C1(N=N1)C(F)(F)F
• InChI: InChI=1S/C9H6F3IN2O/c10-9(11,12)8(14-15-8)6-2-1-5(4-16)7(13)3-6/h1-3,16H,4H2
• InChIKey: RRDFFESOQHBLLK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {2-iodo-4-[3-(trifluoromethyl)-3H-diazirin-3-yl]phenyl}methanol
• IUPAC传统名: {2-iodo-4-[3-(trifluoromethyl)diazirin-3-yl]phenyl}methanol
• 别名: 2-Iodo-4-[3-(trifluoromethyl)-3H-diazirin-3-yl]benzenemethanol; 2-Iodo-4-[3-(trifluoromethyl)-3H-diazirin-3-yl]benzyl Alcohol

登记号

• CAS号: 197968-46-0
• PubChem SID: 164227616
• PubChem CID: 11210038

理论计算性质

• Acid pKa: 14.780894
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.4252677
• LogD (pH = 7.4): 3.4252675
• Log P: 3.4252677
• 摩尔折射率: 59.9107 cm^3
• 极化性: 22.46566 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: White Solid

安全信息

• 保存条件: Refrigerator

详细说明

Toronto Research Chemicals - I724765

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