[ethoxy(2-propoxyphenyl)methylidene]azanium; tetrafluoroboranuide

• ChemBase编号: 168634
• 分子式: C12H18BF4NO2
• 平均质量: 295.0814328
• 单一同位素质量: 295.1366721
• SMILES: c1ccc(c(c1)C(=[NH2+])OCC)OCCC.[B-](F)(F)(F)F
• Canonical SMILES: F[B-](F)(F)F.CCCOc1ccccc1C(=[NH2+])OCC
• InChI: InChI=1S/C12H17NO2.BF4/c1-3-9-15-11-8-6-5-7-10(11)12(13)14-4-2;2-1(3,4)5/h5-8,13H,3-4,9H2,1-2H3;/q;-1/p+1
• InChIKey: TWYRRTWBSBZPGW-UHFFFAOYSA-O

名称和登记号

名称

• IUPAC标准名: [ethoxy(2-propoxyphenyl)methylidene]azanium; tetrafluoroboranuide
• IUPAC传统名: [ethoxy(2-propoxyphenyl)methylidene]azanium tetrafluoroborate
• 别名: 2-Propoxy-benzenecarboximidic Acid Ethyl Ester Tetrafluoroborate; Ethyl (2-Propoxy)benzimidate Hydrotetrafluoroboride

登记号

• CAS号: 63874-25-9
• PubChem SID: 162262766
• PubChem CID: 71316622

理论计算性质

• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 2.042514
• LogD (pH = 7.4): 2.9888926
• Log P: 3.0347846
• 摩尔折射率: 72.1086 cm^3
• 极化性: 23.735575 Å^3
• 极化表面积: 44.05 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

理化性质

• 外观: White Needles
• 熔点: 106-108°C