(Z)-N'-hydroxy-2-phenoxyethenimidamide

• ChemBase编号: 101976
• 分子式: C8H10N2O2
• 平均质量: 166.1772
• 单一同位素质量: 166.07422757
• SMILES: C(=N\O)(/COc1ccccc1)\N
• Canonical SMILES: O/N=C(/COc1ccccc1)\N
• InChI: InChI=1S/C8H10N2O2/c9-8(10-11)6-12-7-4-2-1-3-5-7/h1-5,11H,6H2,(H2,9,10)
• InChIKey: BIIYCNCZOGOUJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (Z)-N'-hydroxy-2-phenoxyethenimidamide; N'-hydroxy-2-phenoxyethanimidamide
• IUPAC传统名: (Z)-N'-hydroxy-2-phenoxyethenimidamide; N'-hydroxy-2-phenoxyethanimidamide
• 别名: N'-hydroxy-2-phenoxyethanimidamide; (Z)-N'-hydroxy-2-phenoxyacetimidamide

登记号

• CAS号: 90007-06-0
• MDL号: MFCD02090467
• PubChem SID: 162088731
• PubChem CID: 9580876

理论计算性质

• Acid pKa: 9.462591
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.5188981
• LogD (pH = 7.4): 0.5484844
• Log P: 0.5532617
• 摩尔折射率: 44.3718 cm^3
• 极化性: 17.252787 Å^3
• 极化表面积: 67.84 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 77 - 79°C
• 疏水性(logP): 1.034

产品相关信息

• 纯度: 95%; 97%