4-[Bis(2-chloroethyl)amino]benzenethiol

Base Information

• Chemical Name: 4-[Bis(2-chloroethyl)amino]benzenethiol
• CAS No.: 6972-96-9
• Molecular Formula: C10H13Cl2NS
• Molecular Weight: 250.192
• NSC Number: 62393
• DSSTox Substance ID: DTXSID80289614
• Wikidata: Q82026992
• ChEMBL ID: CHEMBL274309
• Mol file: 6972-96-9.mol

Synonyms:6972-96-9;4-[bis(2-chloroethyl)amino]benzenethiol;NSC62393;NCIOpen2_002601;CHEMBL274309;DTXSID80289614;p-di-(2-chloroethyl)aminothiophenol;NSC-62393

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

Chemical Property:

• Vapor Pressure: 9.02E-06mmHg at 25°C
• Boiling Point: 373.3°Cat760mmHg
• Flash Point: 179.6°C
• Density: 1.277g/cm³
• XLogP3: 3.1
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 5
• Exact Mass: 249.0145760
• Heavy Atom Count: 14
• Complexity: 143

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=CC=C1N(CCCl)CCCl)S

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

There total 7 articles about 4-[Bis(2-chloroethyl)amino]benzenethiol 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:

(S)-2-{4-[Bis-(2-chloro-ethyl)-amino]-phenylsulfanylcarbonylamino}-pentanedioic acid; compound with trifluoro-acetic acid → L-glutamic acid (56-86-0,21675-62-7,23009-64-5,25104-13-6,84960-48-5,25513-46-6) + 4-[bis-(2-chloro-ethyl)-amino]-thiophenol (6972-96-9)

Guidance literature:

at 37 ℃; for 3h; Rate constant; bacterial carboxypeptidase enzyme (CPG₂), pH 7.4;

DOI:10.1021/jm950671l

Reference yield:

aniline mustard (553-27-5) → 4-[bis-(2-chloro-ethyl)-amino]-thiophenol (6972-96-9)

Guidance literature:

Multi-step reaction with 2 steps

1: bromine; NaBr; methanol

2: LiAlH₄

With methanol; lithium aluminium tetrahydride; bromine; sodium bromide;

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:

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

bis-{4-[bis-(2-chloro-ethyl)-amino]-phenyl}-disulfide

bis(4-aminophenyl)disulfide

bis-{4-[bis-(2-hydroxy-ethyl)-amino]-phenyl}-disulfide

Downstream raw materials:

bis-{4-[bis-(2-chloro-ethyl)-amino]-phenyl}-disulfide

tri-O-acetyl-S-{4-[bis-(2-chloro-ethyl)-amino]-phenyl}-1-thio-β-D-glucopyranuronic acid methyl ester

S-<4-(N,N-Bis-(2-chlor-ethyl)-amino)-phenyl>-O-<2,4-dinitro-phenyl>-thiolcarbonat

S-<4-(N,N-Bis-(2-chlor-ethyl)-amino)-phenyl>-O-isopropyl-thiolcarbonat