2-(methoxycarbonyl)-4-methylthiophene-3-diazonium; tetrafluoroboranuide

• ChemBase编号: 95732
• 分子式: C7H7BF4N2O2S
• 平均质量: 270.0122928
• 单一同位素质量: 270.02574175
• SMILES: s1cc(C)c(c1C(=O)OC)[N+]#N.[B-](F)(F)(F)F
• Canonical SMILES: F[B-](F)(F)F.COC(=O)c1scc(c1[N+]#N)C
• InChI: InChI=1S/C7H7N2O2S.BF4/c1-4-3-12-6(5(4)9-8)7(10)11-2;2-1(3,4)5/h3H,1-2H3;/q+1;-1
• InChIKey: SVGWOAYWJOKQNF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(methoxycarbonyl)-4-methylthiophene-3-diazonium; tetrafluoroboranuide
• IUPAC传统名: 2-(methoxycarbonyl)-4-methylthiophene-3-diazonium tetrafluoroborate
• 别名: 2-Methoxycarbonyl-4-methylthiophene-3-diazonium tetrafluoroborate

登记号

• MDL号: MFCD00816914
• PubChem SID: 162082381
• PubChem CID: 2780305

理论计算性质

• 摩尔折射率: 65.6605 cm^3
• 极化性: 16.68702 Å^3
• 极化表面积: 54.45 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.2395191
• LogD (pH = 7.4): 2.2395191
• Log P: 2.2395191