2-(methoxycarbonyl)thiophene-3-diazonium; tetrafluoroboranuide

• ChemBase编号: 95696
• 分子式: C6H5BF4N2O2S
• 平均质量: 255.9857128
• 单一同位素质量: 256.01009169
• SMILES: [N+](#N)c1c(scc1)C(=O)OC.[B-](F)(F)(F)F
• Canonical SMILES: F[B-](F)(F)F.COC(=O)c1sccc1[N+]#N
• InChI: InChI=1S/C6H5N2O2S.BF4/c1-10-6(9)5-4(8-7)2-3-11-5;2-1(3,4)5/h2-3H,1H3;/q+1;-1
• InChIKey: LNSYBPMEVKSYAD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(methoxycarbonyl)thiophene-3-diazonium; tetrafluoroboranuide
• IUPAC传统名: 2-(methoxycarbonyl)thiophene-3-diazonium tetrafluoroborate
• 别名: 2-Methoxycarbonylthiophene-3-diazonium tetrafluoroborate

登记号

• MDL号: MFCD01570119
• PubChem SID: 162082345
• PubChem CID: 2780247

理论计算性质

• Acid pKa: 19.202894
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.7260976
• LogD (pH = 7.4): 1.7260976
• Log P: 1.7260976
• 摩尔折射率: 60.6193 cm^3
• 极化性: 14.950648 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