5-methyl-1,2-oxazol-3-ol

• ChemBase编号: 170825
• 分子式: C4H5NO2
• 平均质量: 99.088
• 单一同位素质量: 99.03202841
• SMILES: c1c(onc1O)C
• Canonical SMILES: Oc1noc(c1)C
• InChI: InChI=1S/C4H5NO2/c1-3-2-4(6)5-7-3/h2H,1H3,(H,5,6)
• InChIKey: KGVPNLBXJKTABS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-1,2-oxazol-3-ol
• IUPAC传统名: 3-hydroxy-5-methylisoxazole
• 别名: 3-羟基-5-甲基异恶唑; 3-Hydroxy-5-methylisoxazole; 5-Methyl-3-isoxazolol; 5-Methyl-3(2H)-isoxazolone; 5-Methyl-3-hydroxyisoxazole; Hydroxyisoxazole; Hymexazol; Hymexazole; NSC 217971; Tachigaren; Tachygaren; 3-Hydroxy-5-methylisoxazole; 5-methylisoxazol-3-ol

登记号

• CAS号: 10004-44-1
• EC号: 233-000-6
• MDL号: MFCD00144468
• 默克索引号: 144856
• PubChem SID: 164226735
• PubChem CID: 24781

理论计算性质

• Acid pKa: 6.3102117
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.7664193
• LogD (pH = 7.4): -0.24427538
• Log P: 0.82824475
• 摩尔折射率: 24.9441 cm^3
• 极化性: 8.774524 Å^3
• 极化表面积: 46.26 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Acetonitrile; Chloroform; DMF; Ethanol; Methanol; Soluble in alcohol, acetone, THF, chloroform
• 外观: Off-White to Pale Orange Solid; Powder
• 熔点: 80 - 82°C; 85-87°C
• 疏水性(logP): 0.65

安全信息

• 保存条件: Refrigerator
• RTECS编号: NY2932000
• 欧盟危险性物质标志: X
• 危险公开号: 22-41-52/53
• 安全公开号: 26-39-61
• TSCA收录: 否
• GHS危险品标识: GHS05; GHS06
• GHS危险声明: H301-H318-H402-H412
• GHS警示性声明: P280-P301+P310-P305+P351+P338-P321-P405-P501A

产品相关信息

• 纯度: 95%; 97%; 98%

详细说明

Toronto Research Chemicals - H947650

Pesticide.

参考文献

• Mol, H., et al.: Anal. Bioanal. Chem., 389, 1715 (2007)
• Henning-de Jong, I., et al.: Environ. Toxicol. Chem., 27, 737 (2007)
• Liu, B., et al.: J. Agric. Food Chem., 58, 2673 (2007)