Ethyl (p-(bis(2-chloroethyl)amino)phenyl)acetate

Base Information

• Chemical Name: Ethyl (p-(bis(2-chloroethyl)amino)phenyl)acetate
• CAS No.: 31386-35-3
• Molecular Formula: C14H19 Cl2 N O2
• Molecular Weight: 304.2122
• NSC Number: 116785
• UNII: VHU25AVB6Z
• DSSTox Substance ID: DTXSID10185312
• Wikidata: Q83056329
• ChEMBL ID: CHEMBL3247527
• Mol file: 31386-35-3.mol

Synonyms:VHU25AVB6Z;31386-35-3;Ethyl-N,N-di-2-chloroethyl-p-aminophenylacetate;Ethyl (p-(bis(2-chloroethyl)amino)phenyl)acetate;Acetic acid, (p-(bis(2-chloroethyl)amino)phenyl)-, ethyl ester;Benzeneacetic acid, 4-(bis(2-chloroethyl)amino)-, ethyl ester;NSC116785;UNII-VHU25AVB6Z;CHEMBL3247527;DTXSID10185312;Acetic acid, (p-(bis(2-chloroethyl)amino)phenyl)-, ethyl ester (8CI)

Chemical Property of Ethyl (p-(bis(2-chloroethyl)amino)phenyl)acetate

Chemical Property:

• Vapor Pressure: 7.84E-07mmHg at 25°C
• Boiling Point: 406.9°Cat760mmHg
• Flash Point: 199.9°C
• Density: 1.204g/cm³
• XLogP3: 3.4
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 9
• Exact Mass: 303.0792842
• Heavy Atom Count: 19
• Complexity: 250

Purity/Quality:

85.0-99.8% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCOC(=O)CC1=CC=C(C=C1)N(CCCl)CCCl

Technology Process of Ethyl (p-(bis(2-chloroethyl)amino)phenyl)acetate

There total 4 articles about Ethyl (p-(bis(2-chloroethyl)amino)phenyl)acetate which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield:

{4-[bis-(2-hydroxy-ethyl)-amino]-phenyl}-acetic acid ethyl ester (219313-75-4) → p-phenylessigsaeureethylester (31386-35-3)

Guidance literature:

With trichlorophosphate; benzene;

Reference yield:

4-nitrobenzeneacetic acid (104-03-0) → p-phenylessigsaeureethylester (31386-35-3)

Guidance literature:

Multi-step reaction with 4 steps

1: iron; ammonium chloride

2: sulfuric acid

3: acetic acid

4: trichlorophosphate; hydrogenchloride

With hydrogenchloride; sulfuric acid; iron; ammonium chloride; acetic acid; trichlorophosphate;

DOI:10.1016/j.ejmech.2015.03.001

Reference yield:

4-aminophenylacetic acid (1197-55-3) → p-phenylessigsaeureethylester (31386-35-3)

Guidance literature:

Multi-step reaction with 3 steps

1: sulfuric acid

2: acetic acid

3: trichlorophosphate; hydrogenchloride

With hydrogenchloride; sulfuric acid; acetic acid; trichlorophosphate;

DOI:10.1016/j.ejmech.2015.03.001

upstream raw materials:

{4-[bis-(2-hydroxy-ethyl)-amino]-phenyl}-acetic acid ethyl ester

4-Nitrophenylacetonitrile

4-nitrobenzeneacetic acid

4-aminophenylacetic acid

Downstream raw materials:

4-bis(2-chloroethyl)aminophenylacetic acid

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