2-[2-(chloromethyl)phenyl]ethyl 4-methylbenzoate

• ChemBase编号: 84824
• 分子式: C17H17ClO2
• 平均质量: 288.76868
• 单一同位素质量: 288.09170746
• SMILES: O=C(c1ccc(cc1)C)OCCc1ccccc1CCl
• Canonical SMILES: ClCc1ccccc1CCOC(=O)c1ccc(cc1)C
• InChI: InChI=1S/C17H17ClO2/c1-13-6-8-15(9-7-13)17(19)20-11-10-14-4-2-3-5-16(14)12-18/h2-9H,10-12H2,1H3
• InChIKey: YKBWIKLEEDAEHY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(chloromethyl)phenyl]ethyl 4-methylbenzoate
• IUPAC传统名: 2-[2-(chloromethyl)phenyl]ethyl 4-methylbenzoate
• 别名: 2-(chloromethyl)phenethyl 4-methylbenzoate

登记号

• MDL号: MFCD01764645
• PubChem SID: 162071940
• PubChem CID: 2794940

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 5.0905204
• LogD (pH = 7.4): 5.0905204
• Log P: 5.0905204
• 摩尔折射率: 82.359 cm^3
• 极化性: 31.598278 Å^3
• 极化表面积: 26.3 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false