N-hydroxybenzamide

• ChemBase编号: 1691
• 分子式: C7H7NO2
• 平均质量: 137.13598
• 单一同位素质量: 137.04767847
• SMILES: ONC(=O)c1ccccc1
• Canonical SMILES: ONC(=O)c1ccccc1
• InChI: InChI=1S/C7H7NO2/c9-7(8-10)6-4-2-1-3-5-6/h1-5,10H,(H,8,9)
• InChIKey: VDEUYMSGMPQMIK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-hydroxybenzamide
• IUPAC传统名: benzhydroxamic acid; benzohydroxamic acid
• 别名: 苯甲羟肟酸; 苯氧肟酸; 苯甲羟肟酸; N-Hydroxybenzamide; Benzhydroxamic acid; Benzhydroxamic acid; Benzohydroxamic acid; N-Benzoylhydroxylamine; N-Hydroxy-benzamide; Benzoylhydroxylamine; NSC 147248; NSC 3136; Benzohydroxamic Acid; Benzhydroxamic Acid

登记号

• CAS号: 495-18-1
• EC号: 207-797-6
• MDL号: MFCD00002109
• Beilstein号: 1907585
• PubChem SID: 46505088; 24847445; 24865799; 160965148
• PubChem CID: 10313

理论计算性质

JChem

• Acid pKa: 9.650895
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 0.8206738
• LogD (pH = 7.4): 0.8182846
• Log P: 0.8207044
• 摩尔折射率: 36.901 cm^3
• 极化性: 13.794432 Å^3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 0.17
• LOG S: -1.48
• 溶解度: 4.57e+00 g/l

分子性质

理化性质

• 外观: Crystalline Solid
• 熔点: 121-123°C; 126-130 °C(lit.); 128-132 °C; ca 125°C dec.
• 疏水性(logP): 0.26 [HANSCH,C ET AL. (1995)]

安全信息

• RTECS编号: DF9650000
• 欧盟危险性物质标志: 刺激性(Irritant) (Xi)
• 德国WGK号: 3
• 危险公开号: 36/37/38-68
• 安全公开号: 26-36/37
• TSCA收录: 是
• GHS危险品标识: GHS07; GHS08
• GHS危险声明: H341-H315-H319-H335
• GHS警示性声明: P261-P305+P351+P338-P302+P352-P321-P405-P501A
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• 保存温度: 2-8°C

产品相关信息

• 纯度: ≥99.0% (T); 99%
• 级别: puriss.
• 杂质: ≤1% water
• 线性分子式: C6H5CONHOH

详细说明

DrugBank - DB01924

Drug information: experimental

Sigma Aldrich - 412260

包装
5 g in glass bottle

参考文献

• Siliphaivanh, P., et al.: Bioorg. Med. Chem. Lett., 17, 4619 (2007)
• Serafimova, R., et al.: Chem. Res. Toxicol., 20, 1225 (2007)
• Fielding, A., et al.: Biochem., 47, 9781 (2007)
• Oxidation with tetraalkylammonium periodates generates the transient benzoylnitroso compound, which can react in situ with dienes to give good yields of cycloaddition products: Tetrahedron Lett., 4763 (1978); J. Chem. Soc., Perkin 1, 883, 887 (1985); J. Org. Chem., 50, 1911 (1985).
• Reaction with alkynes, catalyzed by NaH in DMSO, gives 2-phenyloxazoles: Can. J. Chem., 51, 1368 (1973).