methyl 2,3-dichloro-5-(trifluoromethyl)pyridine-4-carboxylate

• ChemBase编号: 43331
• 分子式: C8H4Cl2F3NO2
• 平均质量: 274.0240696
• 单一同位素质量: 272.95711839
• SMILES: c1(c(C(F)(F)F)cnc(c1Cl)Cl)C(=O)OC
• Canonical SMILES: COC(=O)c1c(Cl)c(Cl)ncc1C(F)(F)F
• InChI: InChI=1S/C8H4Cl2F3NO2/c1-16-7(15)4-3(8(11,12)13)2-14-6(10)5(4)9/h2H,1H3
• InChIKey: CGRVJEBAEWKDGY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2,3-dichloro-5-(trifluoromethyl)pyridine-4-carboxylate
• IUPAC传统名: methyl 2,3-dichloro-5-(trifluoromethyl)pyridine-4-carboxylate
• 别名: Methyl 2,3-dichloro-5-(trifluoromethyl)-isonicotinate; Methyl 2,3-dichloro-5-(trifluoromethyl)pyridine-4-carboxylate; 2,3-Dichloro-4-(methoxycarbonyl)-5-(trifluoromethyl)pyridine; Methyl 2,3-dichloro-5-(trifluoromethyl)isonicotinate

登记号

• MDL号: MFCD12025892
• PubChem SID: 162048094
• PubChem CID: 40148079

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.0651653
• LogD (pH = 7.4): 3.0651653
• Log P: 3.0651653
• 摩尔折射率: 52.571 cm^3
• 极化性: 19.400818 Å^3
• 极化表面积: 39.19 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 沸点: 120 °C @ 0.01mm Hg; 120°C/0.01mm

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%