Benzenebutanal, 4-[bis(2-chloroethyl)amino]-

Base Information

• Chemical Name: Benzenebutanal, 4-[bis(2-chloroethyl)amino]-
• CAS No.: 64977-05-5
• Molecular Formula: C14H19 Cl2 N O
• Molecular Weight: 288.217
• NSC Number: 138101
• DSSTox Substance ID: DTXSID00300653
• Wikidata: Q82043902
• ChEMBL ID: CHEMBL3247493
• Mol file: 64977-05-5.mol

Synonyms:64977-05-5;NSC 138101;Benzenebutanal, 4-[bis(2-chloroethyl)amino]-;NSC138101;SCHEMBL2113707;CHEMBL3247493;DTXSID00300653;HUIZMVVIRCIOPG-UHFFFAOYSA-N;NSC-138101;4[4-(N,N-bis(2-chloroethyl)amino)phenyl]butanal

Chemical Property of Benzenebutanal, 4-[bis(2-chloroethyl)amino]-

Chemical Property:

• Vapor Pressure: 2.28E-07mmHg at 25°C
• Boiling Point: 423.2°Cat760mmHg
• Flash Point: 209.7°C
• Density: 1.169g/cm³
• XLogP3: 1.6
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 9
• Exact Mass: 287.0843696
• Heavy Atom Count: 18
• Complexity: 212

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=CC=C1CCCC=O)N(CCCl)CCCl

Technology Process of Benzenebutanal, 4-[bis(2-chloroethyl)amino]-

There total 3 articles about Benzenebutanal, 4-[bis(2-chloroethyl)amino]- 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: 73.0%

chlorambucil (305-03-3) → 4-(4-(N,N-bis(2-chloroethyl)amino)phenyl)butanal (64977-05-5)

Guidance literature:

Reference yield: 70.0%

N-methyl-N-methoxy 4-(4-(N,N-bis(2-chloroethyl)amino)phenyl) butanamide (1256381-57-3) → 4-(4-(N,N-bis(2-chloroethyl)amino)phenyl)butanal (64977-05-5)

Guidance literature:

With lithium aluminium tetrahydride; In tetrahydrofuran; at 0 ℃; for 0.0833333h; Inert atmosphere;

DOI:10.1021/jm101024j

Reference yield:

N,N-bis(2-chloroethyl)-4-(4-hydroxybutyl)aniline (1026679-23-1) → 4-(4-(N,N-bis(2-chloroethyl)amino)phenyl)butanal (64977-05-5)

Guidance literature:

With oxalyl dichloride; dimethyl sulfoxide; triethylamine; Yield given. Multistep reaction; 1.) THF, -78 deg C, 15 min, 2.) THF, from -78 deg C to RT;

DOI:10.1021/jm00051a010

upstream raw materials:

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

chlorambucil

N-methyl-N-methoxy 4-(4-(N,N-bis(2-chloroethyl)amino)phenyl) butanamide

Downstream raw materials:

2-(3-{4-[Bis-(2-chloro-ethyl)-amino]-phenyl}-propyl)-3H-benzoimidazole-5-carbonitrile

N-methoxy 4-(4-N',N'-bis(2-chloroethyl)amino)phenylbutanimine

N-hydroxy-4-(4-N',N'-bis(2-chloroethyl)amino)phenylbutylimine

N-methoxy-4-(4-N',N'-bis(2-chloroethyl)amino)phenylbutylamino-β-D-riboside