3-[Bis(2-chloroethyl)amino]-4-methylbenzoyl chloride

Base Information

• Chemical Name: 3-[Bis(2-chloroethyl)amino]-4-methylbenzoyl chloride
• CAS No.: 21447-59-6
• Molecular Formula: C₁₂H₁₄Cl₃NO
• Molecular Weight: 294.608
• DSSTox Substance ID: DTXSID90501854
• Wikidata: Q82354510
• Mol file: 21447-59-6.mol

Synonyms:21447-59-6;3-[Bis(2-chloroethyl)amino]-4-methylbenzoyl chloride;DTXSID90501854

Chemical Property of 3-[Bis(2-chloroethyl)amino]-4-methylbenzoyl chloride

Chemical Property:

• PSA: 20.31000
• LogP: 3.65800
• XLogP3: 4.1
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 6
• Exact Mass: 293.014097
• Heavy Atom Count: 17
• Complexity: 244

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=C(C=C(C=C1)C(=O)Cl)N(CCCl)CCCl

Technology Process of 3-[Bis(2-chloroethyl)amino]-4-methylbenzoyl chloride

There total 2 articles about 3-[Bis(2-chloroethyl)amino]-4-methylbenzoyl chloride 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:

4-methyl-3,3-N,N-bis(2-chloroethyl)aminobenzoic acid (5977-35-5) → 3-N,N-bis(2-chloroethyl)amino-4-methyl-benzoyl-chloride (21447-59-6)

Guidance literature:

With thionyl chloride; In benzene; for 1h; Heating;

DOI:10.1002/jhet.5570310219

Reference yield:

→ 3-N,N-bis(2-chloroethyl)amino-4-methyl-benzoyl-chloride (21447-59-6)

Guidance literature:

3-(N,N-Bis-(2-chlor-ethyl)-amino)-4-methyl-benzoesaeure, SOCl2;

DOI:10.1021/jm00301a043

Reference yield: 10.0%

estradiol (50-28-2) + 3-N,N-bis(2-chloroethyl)amino-4-methyl-benzoyl-chloride (21447-59-6) → 3<3'-N,N-bis(2''-chloroethyl)amino-4'-methyl-benzyloxy>-17β-hydroxy-estra-1,3,5(10)triene (88166-31-8)

Guidance literature:

With triethylamine; In tetrahydrofuran; for 3h; Ambient temperature; Heating;

upstream raw materials:

4-methyl-3,3-N,N-bis(2-chloroethyl)aminobenzoic acid

Downstream raw materials:

4-{3-[bis-(2-chloro-ethyl)-amino]-4-methyl-benzoyl}-morpholine

3-[bis-(2-chloro-ethyl)-amino]-4-methyl-N-thiazol-2-yl-benzamide

3<3'-N,N-bis(2''-chloroethyl)amino-4'-methyl-benzyloxy>-17β-hydroxy-estra-1,3,5(10)triene

C₂₄H₂₈Cl₄N₂O₃