(E)-4-fluoro-N'-hydroxy-3-methylbenzene-1-carboximidamide

• ChemBase编号: 261962
• 分子式: C8H9FN2O
• 平均质量: 168.1682632
• 单一同位素质量: 168.06989114
• SMILES: C(=N\O)(\c1cc(c(cc1)F)C)/N
• Canonical SMILES: O/N=C(\c1ccc(c(c1)C)F)/N
• InChI: InChI=1S/C8H9FN2O/c1-5-4-6(8(10)11-12)2-3-7(5)9/h2-4,12H,1H3,(H2,10,11)
• InChIKey: PHZVDPONAZQUNF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (E)-4-fluoro-N'-hydroxy-3-methylbenzene-1-carboximidamide
• IUPAC传统名: (E)-4-fluoro-N'-hydroxy-3-methylbenzene-1-carboximidamide
• 别名: 4-fluoro-N'-hydroxy-3-methylbenzene-1-carboximidamide

登记号

• MDL号: MFCD00221442
• PubChem SID: 164317872
• PubChem CID: 45076004

理论计算性质

• Acid pKa: 9.347675
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.3772466
• LogD (pH = 7.4): 1.5378964
• Log P: 1.5466559
• 摩尔折射率: 44.3378 cm^3
• 极化性: 16.180237 Å^3
• 极化表面积: 58.61 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 1.666

产品相关信息

• 纯度: 95%