4'-(Bis(2-chloroethyl)amino)acetanilide

Base Information

• Chemical Name: 4'-(Bis(2-chloroethyl)amino)acetanilide
• CAS No.: 1215-16-3
• Molecular Formula: C12H16 Cl2 N2 O
• Molecular Weight: 275.178
• UNII: 27VR44RA7B
• DSSTox Substance ID: DTXSID20153284
• Nikkaji Number: J13.149K
• Wikidata: Q83020151
• ChEMBL ID: CHEMBL17751
• Mol file: 1215-16-3.mol

Synonyms:Lonin 3;4'-(Bis(2-chloroethyl)amino)acetanilide;1215-16-3;N-(4-(Bis(2-chloroethyl)amino)phenyl)acetamide;p-Acetylaminophenyl derivative of nitrogen mustard;BRN 2131179;Acetyl-N-(p-aminophenyl)-nitrogen mustard;27VR44RA7B;Acetamide, N-(4-(bis(2-chloroethyl)amino)phenyl)-;ACETANILIDE, 4'-(BIS(2-CHLOROETHYL)AMINO)-;N-(p-Acetyl-amino-phenyl)-2,2'-dichlorodiethylamine;3-13-00-00167 (Beilstein Handbook Reference);Acetamide, N-[4-[bis(2-chloroethyl)amino]phenyl]-;Acetamide, N-(4-(bis(2-chloroethyl)amino)phenyl)- (9CI);Acetanilide, 4'-[bis(2-chloroethyl)amino]-;UNII-27VR44RA7B;CHEMBL17751;SCHEMBL3498757;DTXSID20153284

Chemical Property of 4'-(Bis(2-chloroethyl)amino)acetanilide

Chemical Property:

• Vapor Pressure: 5.47E-09mmHg at 25°C
• Boiling Point: 469.5°Cat760mmHg
• Flash Point: 237.8°C
• Density: 1.272g/cm³
• XLogP3: 2.2
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 6
• Exact Mass: 274.0639685
• Heavy Atom Count: 17
• Complexity: 225

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(=O)NC1=CC=C(C=C1)N(CCCl)CCCl

Technology Process of 4'-(Bis(2-chloroethyl)amino)acetanilide

There total 7 articles about 4'-(Bis(2-chloroethyl)amino)acetanilide 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: 93.0%

4-amino-N,N-bis(2-chloroethyl)aniline (2067-58-5) + acetyl chloride (75-36-5) → N,N-bis(2-chloroethyl)-N'-acetyl-1,4-phenylenediamine (1215-16-3)

Guidance literature:

With triethylamine; In dichloromethane; at 20 ℃; for 4.5h; Cooling with ice;

Reference yield:

aniline mustard (553-27-5) → N,N-bis(2-chloroethyl)-N'-acetyl-1,4-phenylenediamine (1215-16-3)

Guidance literature:

Multi-step reaction with 3 steps

1: aqueous hydrochloric acid; sodium nitrite

2: tin (II)-chloride; aqueous hydrochloric acid

3: sodium acetate; water

With hydrogenchloride; water; sodium acetate; tin(ll) chloride; sodium nitrite;

DOI:10.1039/jr9490001972

Reference yield:

4--acetanilid (3069-91-8) → N,N-bis(2-chloroethyl)-N'-acetyl-1,4-phenylenediamine (1215-16-3)

Guidance literature:

With thionyl chloride; In N,N-dimethyl-formamide; at 90 ℃; for 0.5h;

upstream raw materials:

4--acetanilid

p-Nitroso-N,N-bis(β-chlorethyl)anilin

aniline mustard

N-acetyl-p-phenylenediamine

Downstream raw materials:

4-amino-N,N-bis(2-chloroethyl)aniline

4--acetanilid

4--acetanilid

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