2,4,6-Trichloro-5-ethylpyrimidine

Base Information

• Chemical Name: 2,4,6-Trichloro-5-ethylpyrimidine
• CAS No.: 1780-38-7
• Molecular Formula: C6H5Cl3N2
• Molecular Weight: 211.478
• Hs Code.: 2933599090
• European Community (EC) Number: 826-345-4
• NSC Number: 67799
• DSSTox Substance ID: DTXSID20290289
• Nikkaji Number: J1.094.225J
• Wikidata: Q82027918
• ChEMBL ID: CHEMBL1993963
• Mol file: 1780-38-7.mol

Synonyms:2,4,6-trichloro-5-ethylpyrimidine;1780-38-7;Pyrimidine, 2,4,6-trichloro-5-ethyl-;2,4,6-Trichloro-5-ethyl-pyrimidine;NSC 67799;NSC67799;SCHEMBL501823;CHEMBL1993963;DTXSID20290289;BAA78038;Pyrimidine,4,6-trichloro-5-ethyl-;MFCD11112097;NSC-67799;SB60777;AS-62584;NCI60_027874;CS-0186492;D84282;EN300-6476994;A812337;Z1269115513

Chemical Property of 2,4,6-Trichloro-5-ethylpyrimidine

Chemical Property:

• Melting Point: 75-77 °C(Solv: ethyl ether (60-29-7); methanol (67-56-1))
• Boiling Point: 244.2 °C at 760 mmHg
• PKA: -6.80±0.39(Predicted)
• Flash Point: 125.1 °C
• PSA: 25.78000
• Density: 1.463 g/cm³
• LogP: 2.99920
• Storage Temp.: under inert gas (nitrogen or Argon) at 2-8°C
• XLogP3: 3.9
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 209.951831
• Heavy Atom Count: 11
• Complexity: 121

Purity/Quality:

97% ^*data from raw suppliers

2,4,6-Trichloro-5-ethylpyrimidine 95+% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCC1=C(N=C(N=C1Cl)Cl)Cl

Technology Process of 2,4,6-Trichloro-5-ethylpyrimidine

There total 7 articles about 2,4,6-Trichloro-5-ethylpyrimidine 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: 89.0%

5-ethyl barbituric acid (2518-72-1) → 2,4,6-trichloro-5-ethylpyrimidine (1780-38-7)

Guidance literature:

With trichlorophosphate; In N,N-dimethyl-aniline; Inert atmosphere;

DOI:10.1016/j.bmcl.2011.02.069

Reference yield:

ethyl diethyl malonate (133-13-1) → 2,4,6-trichloro-5-ethylpyrimidine (1780-38-7)

Guidance literature:

Multi-step reaction with 2 steps

1: sodium methylate / methanol / Inert atmosphere; Reflux

2: trichlorophosphate / N,N-dimethyl-aniline / Inert atmosphere

With sodium methylate; trichlorophosphate; In methanol; N,N-dimethyl-aniline;

DOI:10.1016/j.bmcl.2011.02.069

Reference yield:

5-ethyl-pyrimidine-2,4,6-trione → 2,4,6-trichloro-5-ethylpyrimidine (1780-38-7)

Guidance literature:

With N,N-diethylaniline hydrochloride; trichlorophosphate; In acetic acid butyl ester; Heating;

DOI:10.1248/cpb.36.2673

upstream raw materials:

5-ethyl barbituric acid

ethyl diethyl malonate

Downstream raw materials:

5-ethyl-2,4,6-trimethoxy-pyrimidine

5-ethyl-pyrimidine-2,4,6-triamine

6-chloro-5-ethylpyrimidine-2,4-diamine

5-ethyl-2,6-dichloro-pyrimidin-4-ylamine

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