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

• ChemBase编号: 98014
• 分子式: C8H5ClF3NO2
• 平均质量: 239.5790096
• 单一同位素质量: 238.99609075
• SMILES: n1c(cc(c(c1)C(F)(F)F)C(=O)OC)Cl
• Canonical SMILES: COC(=O)c1cc(Cl)ncc1C(F)(F)F
• InChI: InChI=1S/C8H5ClF3NO2/c1-15-7(14)4-2-6(9)13-3-5(4)8(10,11)12/h2-3H,1H3
• InChIKey: NJEVEXBNCLQMAJ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• CAS号: 1246685-28-8
• PubChem SID: 162084487
• PubChem CID: 71299630

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.4611206
• LogD (pH = 7.4): 2.4611206
• Log P: 2.4611206
• 摩尔折射率: 47.7662 cm^3
• 极化性: 17.330473 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

安全信息

• 保存注意事项: Harmful/Irritant/Store under Argon