ethyl N-[2-(4-chlorophenoxy)phenyl]carbamate

• ChemBase编号: 168476
• 分子式: C15H14ClNO3
• 平均质量: 291.72956
• 单一同位素质量: 291.06622099
• SMILES: c1ccc(c(c1)Oc1ccc(cc1)Cl)NC(=O)OCC
• Canonical SMILES: CCOC(=O)Nc1ccccc1Oc1ccc(cc1)Cl
• InChI: InChI=1S/C15H14ClNO3/c1-2-19-15(18)17-13-5-3-4-6-14(13)20-12-9-7-11(16)8-10-12/h3-10H,2H2,1H3,(H,17,18)
• InChIKey: IFCZXPPVLLYTEC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl N-[2-(4-chlorophenoxy)phenyl]carbamate
• IUPAC传统名: ethyl N-[2-(4-chlorophenoxy)phenyl]carbamate
• 别名: 2-(4-Chlorophenoxy)phenyl]carbamic Acid Ethyl Ester; o-(p-Chlorophenoxy)carbanilic Acid Ethyl Ester; Ethyl 2-(4-Chlorophenoxy)carbanilate

登记号

• CAS号: 31879-60-4
• PubChem SID: 162262608
• PubChem CID: 13736425

理论计算性质

• Acid pKa: 12.199672
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.291387
• LogD (pH = 7.4): 4.2913804
• Log P: 4.291387
• 摩尔折射率: 78.3388 cm^3
• 极化性: 29.939955 Å^3
• 极化表面积: 47.56 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - E903250

Amoxapine impurity. Used in the synthesis of 2-chloro-11-(4-methyl-1-piperazinyl)dibenz[b,f][1,4]oxazepine as antidepressant.