methyl 2-(trifluoromethyl)-1,3-thiazole-5-carboxylate

• ChemBase编号: 97641
• 分子式: C6H4F3NO2S
• 平均质量: 211.1616696
• 单一同位素质量: 210.99148403
• SMILES: s1c(ncc1C(=O)OC)C(F)(F)F
• Canonical SMILES: COC(=O)c1cnc(s1)C(F)(F)F
• InChI: InChI=1S/C6H4F3NO2S/c1-12-4(11)3-2-10-5(13-3)6(7,8)9/h2H,1H3
• InChIKey: DWCXODOIGIYQGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-(trifluoromethyl)-1,3-thiazole-5-carboxylate
• IUPAC传统名: methyl 2-(trifluoromethyl)-1,3-thiazole-5-carboxylate
• 别名: 5-(Methoxycarbonyl)-2-(trifluoromethyl)-1,3-thiazole; Methyl 2-(trifluoromethyl)-1,3-thiazole-5-carboxylate

登记号

• PubChem SID: 162104964
• PubChem CID: 53395650

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.0233483
• LogD (pH = 7.4): 2.0233483
• Log P: 2.0233483
• 摩尔折射率: 38.5267 cm^3
• 极化性: 14.263057 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: Irritant/Keep Cold