4-[Bis(2-chloroethyl)amino]phenyl thiocyanate

Base Information

• Chemical Name: 4-[Bis(2-chloroethyl)amino]phenyl thiocyanate
• CAS No.: 6952-14-3
• Molecular Formula: C11H12 Cl2 N2 S
• Molecular Weight: 275.202
• NSC Number: 63023
• DSSTox Substance ID: DTXSID30289705
• Wikidata: Q82027137
• ChEMBL ID: CHEMBL3247522
• Mol file: 6952-14-3.mol

Synonyms:6952-14-3;NSC 63023;4-[bis(2-chloroethyl)amino]phenyl thiocyanate;NSC63023;CHEMBL3247522;DTXSID30289705;NSC-63023

Chemical Property of 4-[Bis(2-chloroethyl)amino]phenyl thiocyanate

Chemical Property:

• Vapor Pressure: 4.16E-07mmHg at 25°C
• Boiling Point: 415.3°C at 760 mmHg
• Flash Point: 205°C
• Density: 1.31g/cm³
• XLogP3: 3.8
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 6
• Exact Mass: 274.0098250
• Heavy Atom Count: 16
• Complexity: 227

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=CC=C1N(CCCl)CCCl)SC#N

Technology Process of 4-[Bis(2-chloroethyl)amino]phenyl thiocyanate

There total 2 articles about 4-[Bis(2-chloroethyl)amino]phenyl thiocyanate 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:

ammonium thiocyanate (1147550-11-5) + aniline mustard (553-27-5) → N,N-bis-(2-chloro-ethyl)-4-thiocyanato-aniline (6952-14-3)

Guidance literature:

With methanol; bromine; sodium bromide;

Reference yield:

→ N,N-bis-(2-chloro-ethyl)-4-thiocyanato-aniline (6952-14-3)

Guidance literature:

Anilin (I), NH4SCN;

Reference yield:

N,N-bis-(2-chloro-ethyl)-4-thiocyanato-aniline (6952-14-3) → 4-[bis-(2-chloro-ethyl)-amino]-thiophenol (6972-96-9)

Guidance literature:

With lithium aluminium tetrahydride;

upstream raw materials:

ammonium thiocyanate

aniline mustard

Downstream raw materials:

4-[bis-(2-chloro-ethyl)-amino]-thiophenol

4-carbamoylsulfanyl-N,N-bis-(2-chloro-ethyl)-aniline

phenyl-thiocarbamic acid S-{4-[bis-(2-chloro-ethyl)-amino]-phenyl ester}

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