4-(Benzyloxy)-n,n-bis(2-chloroethyl)aniline

Base Information

• Chemical Name: 4-(Benzyloxy)-n,n-bis(2-chloroethyl)aniline
• CAS No.: 17794-35-3
• Molecular Formula: C17H19 Cl2 N O
• Molecular Weight: 324.25
• NSC Number: 80111
• DSSTox Substance ID: DTXSID80292047
• Nikkaji Number: J672.063C
• Wikidata: Q82030179
• Mol file: 17794-35-3.mol

Synonyms:4-(benzyloxy)-n,n-bis(2-chloroethyl)aniline;17794-35-3;NSC80111;NCIOpen2_009271;SCHEMBL4914033;DTXSID80292047;NSC-80111

Chemical Property of 4-(Benzyloxy)-n,n-bis(2-chloroethyl)aniline

Chemical Property:

• Vapor Pressure: 8.83E-09mmHg at 25°C
• Boiling Point: 463.8°Cat760mmHg
• Flash Point: 234.3°C
• Density: 1.21g/cm³
• XLogP3: 4.7
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 8
• Exact Mass: 323.0843696
• Heavy Atom Count: 21
• Complexity: 258

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC=C(C=C1)COC2=CC=C(C=C2)N(CCCl)CCCl

Technology Process of 4-(Benzyloxy)-n,n-bis(2-chloroethyl)aniline

There total 7 articles about 4-(Benzyloxy)-n,n-bis(2-chloroethyl)aniline 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: 62.0%

4--O-benzylphenol (101582-69-8) → benzyl-p-(bis-2-chloroethylamino)phenyl ester (17794-35-3)

Guidance literature:

With methanesulfonyl chloride; In pyridine;

DOI:10.1016/S0960-894X(97)00157-1

Reference yield:

4-benzyloxyaniline hydrochloride (51388-20-6) → benzyl-p-(bis-2-chloroethylamino)phenyl ester (17794-35-3)

Guidance literature:

Multi-step reaction with 2 steps

1: 88 percent / acetic acid; H₂O / 20 °C

2: 59 percent / CH₃SO₂Cl / pyridine / 0.83 h / 2 - 80 °C

With methanesulfonyl chloride; In pyridine; water; acetic acid;

DOI:10.1016/S0968-0896(01)00039-6

Reference yield:

(4-Benzyloxy-phenyl)-bis-(2-chloro-ethyl)-amine; hydrochloride → benzyl-p-(bis-2-chloroethylamino)phenyl ester (17794-35-3)

Guidance literature:

Multi-step reaction with 3 steps

1: H₂ / Pd-C / ethanol

2: KOH / ethanol

3: PCl₅ / CHCl₃

With potassium hydroxide; phosphorus pentachloride; hydrogen; palladium on activated charcoal; In ethanol; chloroform;

DOI:10.1039/jr9610002365

upstream raw materials:

4--O-benzylphenol

4-benzyloxyaniline hydrochloride

p-phenol

4-amino-phenol

Downstream raw materials:

TH-1152

3-(4-(N,N-bis-(2-chloroethyl)amino)phenoxysulfonyl-(pyridin-3-yl-methyl))methyl-2-nitrothiophene

3-(4-(N,N-bis-(2-chloroethyl)amino)phenoxysulfonyl-(2-methylsulfonyl)ethyl)methyl-2-nitrothiophene

3-(4-(N,N-bis-(2-chloroethyl)amino)phenoxysulfonyl-(N-methylimidazol-5-yl-methyl))methyl-2-nitrothiophene