3,5-bis(trifluoromethyl)benzene-1-diazonium; tetrafluoroboranuide

• ChemBase编号: 95596
• 分子式: C8H3BF10N2
• 平均质量: 327.917852
• 单一同位素质量: 328.02296071
• SMILES: [N+](#N)c1cc(cc(c1)C(F)(F)F)C(F)(F)F.[B-](F)(F)(F)F
• Canonical SMILES: F[B-](F)(F)F.N#[N+]c1cc(cc(c1)C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C8H3F6N2.BF4/c9-7(10,11)4-1-5(8(12,13)14)3-6(2-4)16-15;2-1(3,4)5/h1-3H;/q+1;-1
• InChIKey: IJENRHZNMHUAFT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5-bis(trifluoromethyl)benzene-1-diazonium; tetrafluoroboranuide
• IUPAC传统名: 3,5-bis(trifluoromethyl)benzenediazonium tetrafluoroborate
• 别名: 3,5-bis-Trifluoromethylphenyldiazonium tetrafluoroborate

登记号

• MDL号: MFCD01763599
• PubChem SID: 162082245
• PubChem CID: 2780057

理论计算性质

• Acid pKa: 16.714684
• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 3.5654364
• LogD (pH = 7.4): 3.5654364
• Log P: 3.5654364
• 摩尔折射率: 63.6515 cm^3
• 极化性: 14.676379 Å^3
• 极化表面积: 28.15 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true