methyl 3-chloro-2-methoxy-5-(trifluoromethyl)pyridine-4-carboxylate

• ChemBase编号: 43319
• 分子式: C9H7ClF3NO3
• 平均质量: 269.6049896
• 单一同位素质量: 269.00665543
• SMILES: c1(c(C(F)(F)F)cnc(c1Cl)OC)C(=O)OC
• Canonical SMILES: COC(=O)c1c(Cl)c(OC)ncc1C(F)(F)F
• InChI: InChI=1S/C9H7ClF3NO3/c1-16-7-6(10)5(8(15)17-2)4(3-14-7)9(11,12)13/h3H,1-2H3
• InChIKey: IOUWPDLFYDXVRL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-chloro-2-methoxy-5-(trifluoromethyl)pyridine-4-carboxylate
• IUPAC传统名: methyl 3-chloro-2-methoxy-5-(trifluoromethyl)pyridine-4-carboxylate
• 别名: Methyl 3-chloro-2-methoxy-5-(trifluoromethyl)isonicotinate; Methyl 3-chloro-2-methoxy-5-(trifluoromethyl)pyridine-4-carboxylate; 3-Chloro-2-methoxy-4-(methoxycarbonyl)-5-(trifluoromethyl)pyridine

登记号

• MDL号: MFCD12025884
• PubChem SID: 162048082
• PubChem CID: 40148070

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.6777296
• LogD (pH = 7.4): 2.6777298
• Log P: 2.6777298
• 摩尔折射率: 53.4816 cm^3
• 极化性: 19.887495 Å^3
• 极化表面积: 48.42 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 49 - 50 °C; 49-50°C

安全信息

• 保存注意事项: Harmful/Irritant/Store under Argon; IRRITANT
• TSCA收录: false

产品相关信息

• 纯度: >95%