methyl 3-(trifluoromethyl)aziridine-2-carboxylate

• ChemBase编号: 281473
• 分子式: C5H6F3NO2
• 平均质量: 169.1018496
• 单一同位素质量: 169.0350631
• SMILES: C1(C(N1)C(=O)OC)C(F)(F)F
• Canonical SMILES: COC(=O)C1NC1C(F)(F)F
• InChI: InChI=1S/C5H6F3NO2/c1-11-4(10)2-3(9-2)5(6,7)8/h2-3,9H,1H3
• InChIKey: YOGGAZCTTRTXSQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(trifluoromethyl)aziridine-2-carboxylate
• IUPAC传统名: methyl 3-(trifluoromethyl)aziridine-2-carboxylate
• 别名: methyl 3-(trifluoromethyl)aziridine-2-carboxylate

登记号

• MDL号: MFCD12913260
• PubChem SID: 180667004
• PubChem CID: 45792614

理论计算性质

• Acid pKa: 19.332119
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.48629352
• LogD (pH = 7.4): 0.48629355
• Log P: 0.48629355
• 摩尔折射率: 28.4437 cm^3
• 极化性: 11.29063 Å^3
• 极化表面积: 38.33 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

• 疏水性(logP): 0.931

产品相关信息

• 纯度: 95%