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

• ChemBase ID: 168476
• Molecular Formular: C15H14ClNO3
• Molecular Mass: 291.72956
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl N-[2-(4-chlorophenoxy)phenyl]carbamate
• IUPAC Traditional name: ethyl N-[2-(4-chlorophenoxy)phenyl]carbamate
• Synonyms: 2-(4-Chlorophenoxy)phenyl]carbamic Acid Ethyl Ester; o-(p-Chlorophenoxy)carbanilic Acid Ethyl Ester; Ethyl 2-(4-Chlorophenoxy)carbanilate

Database IDs

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

CALCULATED PROPERTIES

• Acid pKa: 12.199672
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.291387
• LogD (pH = 7.4): 4.2913804
• Log P: 4.291387
• Molar Refractivity: 78.3388 cm^3
• Polarizability: 29.939955 Å^3
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

DETAILS

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.