BENZOIC ACID, p-(N-(2-CHLOROETHYL)-N-ETHYLAMINO)-

Base Information

• Chemical Name: BENZOIC ACID, p-(N-(2-CHLOROETHYL)-N-ETHYLAMINO)-
• CAS No.: 2045-21-8
• Molecular Formula: C11H14ClNO2
• Molecular Weight: 227.691
• DSSTox Substance ID: DTXSID10174403
• Nikkaji Number: J41.198A
• Mol file: 2045-21-8.mol

Synonyms:2045-21-8;4-[2-chloroethyl(ethyl)amino]benzoic acid;BRN 2808660;BENZOIC ACID, p-(N-(2-CHLOROETHYL)-N-ETHYLAMINO)-;p-((2-Chloroethyl)ethylamino)benzoic acid;4-[N-Ethyl,N-(2-chloroethyl)amino]benzoic acid;SCHEMBL7471413;DTXSID10174403;ULODYZDCGAFRDQ-UHFFFAOYSA-N;LS-36484;Benzoic acid, p-[(2-chloroethyl)ethylamino]-

Chemical Property of BENZOIC ACID, p-(N-(2-CHLOROETHYL)-N-ETHYLAMINO)-

Chemical Property:

• Vapor Pressure: 1.34E-06mmHg at 25°C
• Boiling Point: 384.5°Cat760mmHg
• Flash Point: 186.4°C
• PSA: 40.54000
• Density: 1.235g/cm³
• LogP: 2.44990
• XLogP3: 2.5
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 5
• Exact Mass: 227.0713064
• Heavy Atom Count: 15
• Complexity: 203

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCN(CCCl)C1=CC=C(C=C1)C(=O)O

Technology Process of BENZOIC ACID, p-(N-(2-CHLOROETHYL)-N-ETHYLAMINO)-

There total 3 articles about BENZOIC ACID, p-(N-(2-CHLOROETHYL)-N-ETHYLAMINO)- 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: 40.0%

4-[N-ethyl,N-(2-chloroethyl)amino]benzonitrile (174526-52-4) → 4-[N-ethyl,N-(2-chloroethyl)amino]benzoic acid (2045-21-8)

Guidance literature:

With hydrogenchloride; sodium carbonate; In ethanol;

Reference yield:

methyl 4-(ethylamino)benzoate (79663-14-2) → 4-[N-ethyl,N-(2-chloroethyl)amino]benzoic acid (2045-21-8)

Guidance literature:

Multi-step reaction with 2 steps

1: aq. AcOH

2: (i) PCl₃, CHCl₃, (ii) aq. HCl

With acetic acid;

DOI:10.1021/jm00326a006

Reference yield:

N-ethyl-N-(2-hydroxyethyl)-4-aminobenzoic acid methyl ester → 4-[N-ethyl,N-(2-chloroethyl)amino]benzoic acid (2045-21-8)

Guidance literature:

Multistep reaction; (i) PCl₃, CHCl₃, (ii) aq. HCl;

DOI:10.1021/jm00326a006

upstream raw materials:

methyl 4-(ethylamino)benzoate

4-[N-ethyl,N-(2-chloroethyl)amino]benzonitrile

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