4-[(1E)-1-(hydroxyimino)ethyl]phenol

• ChemBase编号: 170078
• 分子式: C8H9NO2
• 平均质量: 151.16256
• 单一同位素质量: 151.06332853
• SMILES: c1cc(ccc1/C(=N/O)/C)O
• Canonical SMILES: O/N=C(/c1ccc(cc1)O)\C
• InChI: InChI=1S/C8H9NO2/c1-6(9-11)7-2-4-8(10)5-3-7/h2-5,10-11H,1H3/b9-6+
• InChIKey: BVZSQTRWIYKUSF-RMKNXTFCSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1E)-1-(hydroxyimino)ethyl]phenol
• IUPAC传统名: 4-[(1E)-1-(hydroxyimino)ethyl]phenol
• 别名: 1-(4-Hydroxyphenyl)ethanone Oxime; 1-(4-Hydroxyphenyl)-1-ethanone Oxime; NSC 77904; p-Hydroxyacetophenone Oxime; 4'-Hydroxyacetophenone Oxime

登记号

• CAS号: 34523-34-7
• PubChem SID: 164225988
• PubChem CID: 5357461

理论计算性质

• Acid pKa: 8.64439
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.2361181
• LogD (pH = 7.4): 1.2127956
• Log P: 1.2368078
• 摩尔折射率: 42.2634 cm^3
• 极化性: 16.021101 Å^3
• 极化表面积: 52.82 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

• 溶解度: Ethyl Acetate; Methanol
• 外观: White to Off-White Solid
• 熔点: 142-144°C

安全信息

• 保存条件: Refrigerator

详细说明

Toronto Research Chemicals - H741050

Paracetamol (Acetaminophen -A161220) impurity.

参考文献

• Sengupta, S., et al.: Metal. Based Drugs, 8, 293 (1998)
• Jaiswal, A., et al.: J. Agric. Food Chem., 46, 1609 (1998)