2,4-diphenyl-5,6,7,8-tetrahydro-1$l^{4}-chromen-1-ylium trifluoromethanesulfonate

• ChemBase编号: 8792
• 分子式: C22H19F3O4S
• 平均质量: 436.4440696
• 单一同位素质量: 436.09561475
• SMILES: S(=O)(=O)(C(F)(F)F)[O-].c1(cc([o+]c2c1CCCC2)c1ccccc1)c1ccccc1
• Canonical SMILES: c1ccc(cc1)c1[o+]c2CCCCc2c(c1)c1ccccc1.[O-]S(=O)(=O)C(F)(F)F
• InChI: InChI=1S/C21H19O.CHF3O3S/c1-3-9-16(10-4-1)19-15-21(17-11-5-2-6-12-17)22-20-14-8-7-13-18(19)20;2-1(3,4)8(5,6)7/h1-6,9-12,15H,7-8,13-14H2;(H,5,6,7)/q+1;/p-1
• InChIKey: LTJCXSMAZCZPIK-UHFFFAOYSA-M

名称和登记号

名称

• IUPAC标准名: 2,4-diphenyl-5,6,7,8-tetrahydro-1$l^{4}-chromen-1-ylium trifluoromethanesulfonate
• IUPAC传统名: 2,4-diphenyl-5,6,7,8-tetrahydro-1$l^{4}-chromen-1-ylium triflate
• 别名: 2,4-Diphenyl-5,6,7,8-tetrahydrochromenylium trifluoromethanesulfonate; 2,4-Diphenyl-5,6,7,8-tetrahydrochromenylium trifluoromethanesulphonate, tech

登记号

• CAS号: 81128-01-0
• MDL号: MFCD00051892
• PubChem SID: 160972099
• PubChem CID: 2737141

理论计算性质

• 质子受体: 0
• 质子供体: 0
• LogD (pH = 5.5): 6.1039
• LogD (pH = 7.4): 6.1039
• Log P: 6.1039
• 摩尔折射率: 109.4394 cm^3
• 极化性: 37.477913 Å^3
• 极化表面积: 13.14 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: false

分子性质

理化性质

• 熔点: 181-183°C

安全信息

• 保存注意事项: Corrosive; MOISTURE SENSITIVE, KEEP COLD
• TSCA收录: false

产品相关信息

• 纯度: tech