methyl 3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylate

• ChemBase编号: 41268
• 分子式: C12H9ClFNO3
• 平均质量: 269.6561632
• 单一同位素质量: 269.02549905
• SMILES: c1(c(c(on1)C)C(=O)OC)c1c(Cl)cccc1F
• Canonical SMILES: COC(=O)c1c(C)onc1c1c(F)cccc1Cl
• InChI: InChI=1S/C12H9ClFNO3/c1-6-9(12(16)17-2)11(15-18-6)10-7(13)4-3-5-8(10)14/h3-5H,1-2H3
• InChIKey: VUXXAVIGDIIYBQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylate
• IUPAC传统名: methyl 3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylate
• 别名: 3-(2-Chloro-6-fluorophenyl)-4-(methoxycarbonyl)-5-methylisoxazole; Methyl 3-(2-chloro-6-fluorophenyl)-5-methylisoxazole-4-carboxylate 97%; Methyl 3-(2-chloro-6-fluorophenyl)-5-methyl-4-isoxazolecarboxylate

登记号

• CAS号: 4415-09-2
• MDL号: MFCD00214743
• PubChem SID: 162046031
• PubChem CID: 2775337

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.3206518
• LogD (pH = 7.4): 3.3206518
• Log P: 3.3206518
• 摩尔折射率: 64.4604 cm^3
• 极化性: 25.103638 Å^3
• 极化表面积: 52.33 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 53 - 55 °C; 53-55°C

安全信息

• 保存注意事项: IRRITANT; Irritant
• TSCA收录: false

产品相关信息

• 纯度: >95%