2-nitro-1-{[2-nitro-4-(trifluoromethyl)phenyl]disulfanyl}-4-(trifluoromethyl)benzene

• ChemBase编号: 9814
• 分子式: C14H6F6N2O4S2
• 平均质量: 444.3288592
• 单一同位素质量: 443.967318
• SMILES: c1(SSc2ccc(cc2[N+](=O)[O-])C(F)(F)F)ccc(cc1[N+](=O)[O-])C(F)(F)F
• Canonical SMILES: [O-][N+](=O)c1cc(ccc1SSc1ccc(cc1[N+](=O)[O-])C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C14H6F6N2O4S2/c15-13(16,17)7-1-3-11(9(5-7)21(23)24)27-28-12-4-2-8(14(18,19)20)6-10(12)22(25)26/h1-6H
• InChIKey: YDCXWQUDQRHVHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-nitro-1-{[2-nitro-4-(trifluoromethyl)phenyl]disulfanyl}-4-(trifluoromethyl)benzene
• IUPAC传统名: 2-nitro-1-{[2-nitro-4-(trifluoromethyl)phenyl]disulfanyl}-4-(trifluoromethyl)benzene
• 别名: 4,4'-Bis(trifluoromethyl)-2,2'-dinitrodiphenyldisulphide 97%; 4,4'-Bis(trifluoromethyl)-2,2'-dinitrodiphenyl disulfide

登记号

• CAS号: 860-39-9
• MDL号: MFCD00018043
• PubChem SID: 160973121
• PubChem CID: 13336

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 6.20941
• LogD (pH = 7.4): 6.20941
• Log P: 6.20941
• 摩尔折射率: 89.057 cm^3
• 极化性: 32.645985 Å^3
• 极化表面积: 91.64 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

分子性质

理化性质

• 熔点: 157-160°C

安全信息

• 保存注意事项: IRRITANT; Toxic
• TSCA收录: false

产品相关信息

• 纯度: 97%