methyl 4-(trifluoromethyl)pyridine-3-carboxylate

• ChemBase编号: 12024
• 分子式: C8H6F3NO2
• 平均质量: 205.1339496
• 单一同位素质量: 205.0350631
• SMILES: c1cncc(c1C(F)(F)F)C(=O)OC
• Canonical SMILES: COC(=O)c1cnccc1C(F)(F)F
• InChI: InChI=1S/C8H6F3NO2/c1-14-7(13)5-4-12-3-2-6(5)8(9,10)11/h2-4H,1H3
• InChIKey: RFUABQNZKSSKRX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-(trifluoromethyl)pyridine-3-carboxylate
• IUPAC传统名: methyl 4-(trifluoromethyl)pyridine-3-carboxylate
• 别名: Methyl 4-(trifluoromethyl)pyridine-3-carboxylate; methyl 4-(trifluoromethyl)nicotinate; Methyl 4-(trifluoromethyl)pyridine-3-carboxylate; Methyl 4-(trifluoromethyl)nicotinate 97%

登记号

• CAS号: 175204-82-7
• MDL号: MFCD00101568
• PubChem SID: 160975331
• PubChem CID: 2775680

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.635684
• LogD (pH = 7.4): 1.6368835
• Log P: 1.6368989
• 摩尔折射率: 41.9001 cm^3
• 极化性: 15.263165 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: 100°C/15mm

安全信息

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

产品相关信息

• 纯度: 97%