methyl 6-chloro-4-(trifluoromethyl)pyridine-3-carboxylate

• ChemBase编号: 10055
• 分子式: C8H5ClF3NO2
• 平均质量: 239.5790096
• 单一同位素质量: 238.99609075
• SMILES: c1c(ncc(c1C(F)(F)F)C(=O)OC)Cl
• Canonical SMILES: COC(=O)c1cnc(cc1C(F)(F)F)Cl
• InChI: InChI=1S/C8H5ClF3NO2/c1-15-7(14)4-3-13-6(9)2-5(4)8(10,11)12/h2-3H,1H3
• InChIKey: CFJDLJIDLYBQQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 6-chloro-4-(trifluoromethyl)pyridine-3-carboxylate
• IUPAC传统名: methyl 6-chloro-4-(trifluoromethyl)pyridine-3-carboxylate
• 别名: Methyl 6-chloro-4-(trifluoromethyl)nicotinate; Methyl 6-chloro-4-(trifluoromethyl)pyridine-3-carboxylate; 6-Chloro-3-(methoxycarbonyl)-4-(trifluoromethyl)pyridine

登记号

• CAS号: 261635-79-4
• MDL号: MFCD01941315
• PubChem SID: 160973362
• PubChem CID: 2775340

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: 17.333248 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: 106-108°C/20mm

安全信息

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