ethyl (2S)-2-phenylcyclopropane-1-carboxylate

• ChemBase编号: 120418
• 分子式: C12H14O2
• 平均质量: 190.23836
• 单一同位素质量: 190.09937969
• SMILES: C1([C@H](C1)c1ccccc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)C1C[C@@H]1c1ccccc1
• InChI: InChI=1S/C12H14O2/c1-2-14-12(13)11-8-10(11)9-6-4-3-5-7-9/h3-7,10-11H,2,8H2,1H3/t10-,11?/m1/s1
• InChIKey: SRGUIJLJERBBCM-NFJWQWPMSA-N

名称和登记号

名称

• IUPAC标准名: ethyl (2S)-2-phenylcyclopropane-1-carboxylate
• IUPAC传统名: ethyl (2S)-2-phenylcyclopropane-1-carboxylate
• 别名: (1S,2S)-ethyl 2-phenylcyclopropanecarboxylate

登记号

• PubChem SID: 162214771
• PubChem CID: 2771879

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 2.4799757
• LogD (pH = 7.4): 2.4799757
• Log P: 2.4799757
• 摩尔折射率: 54.2042 cm^3
• 极化性: 21.410881 Å^3
• 极化表面积: 26.3 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true