4,5-Dibromo-6-(trifluoromethyl)pyrimidine

Base Information

• Chemical Name: 4,5-Dibromo-6-(trifluoromethyl)pyrimidine
• CAS No.: 785777-94-8
• Molecular Formula: C₅HBr₂F₃N₂
• Molecular Weight: 305.88
• Hs Code.: 29335990
• DSSTox Substance ID: DTXSID20458120
• Nikkaji Number: J2.123.936D
• Wikidata: Q82281268
• Mol file: 785777-94-8.mol

Synonyms:4,5-dibromo-6-(trifluoromethyl)pyrimidine;785777-94-8;DTXSID20458120;NLCUCCQCFKEKSF-UHFFFAOYSA-N;AMY10267;MFCD10574961;AKOS022174964;CS-W006963;DS-6505;SB58015;45-Dibromo-6-(trifluoromethyl)pyrimidine;FT-0744313;C76514;A865012

Chemical Property of 4,5-Dibromo-6-(trifluoromethyl)pyrimidine

Chemical Property:

• PSA: 25.78000
• LogP: 3.02040
• Storage Temp.: under inert gas (nitrogen or Argon) at 2-8°C
• XLogP3: 2.8
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 0
• Exact Mass: 305.84381
• Heavy Atom Count: 12
• Complexity: 163

Purity/Quality:

99% ^*data from raw suppliers

4,5-Dibromo-6-(trifluoromethyl)pyrimidine 95% ^*data from reagent suppliers

Safty Information:

• Statements: 20/21/22
• Safety Statements: 3/9-36/37

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=NC(=C(C(=N1)Br)Br)C(F)(F)F

Technology Process of 4,5-Dibromo-6-(trifluoromethyl)pyrimidine

There total 3 articles about 4,5-Dibromo-6-(trifluoromethyl)pyrimidine 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: 77.0%

5-bromo-4-trifluoromethyl-pyrimidin-6-one (126538-81-6) → 4,5-dibromo-6-(trifluoromethyl)pyrimidine (785777-94-8)

Guidance literature:

With phosphorus tribromide; at 150 ℃; for 0.75h;

DOI:10.1002/ejoc.200400209

Reference yield:

4-trifluoromethyl-1,6-dihydropyrimidine-6-oxide (1546-78-7) → 4,5-dibromo-6-(trifluoromethyl)pyrimidine (785777-94-8)

Guidance literature:

Multi-step reaction with 2 steps

1: 86 percent / bromine; potassium acetate / acetic acid / 2 h / 80 °C

2: 77 percent / phosphorus tribromide / 0.75 h / 150 °C

With bromine; potassium acetate; phosphorus tribromide; In acetic acid;

DOI:10.1002/ejoc.200400209

Reference yield:

2-sulfanylidene-6-(trifluoromethyl)-2,3-dihydropyrimidin-4(1H)-one (368-54-7) → 4,5-dibromo-6-(trifluoromethyl)pyrimidine (785777-94-8)

Guidance literature:

Multi-step reaction with 3 steps

1: 70 percent / aq. hydrogen peroxide / H₂O; tetrahydrofuran / 2 h / 80 °C

2: 86 percent / bromine; potassium acetate / acetic acid / 2 h / 80 °C

3: 77 percent / phosphorus tribromide / 0.75 h / 150 °C

With dihydrogen peroxide; bromine; potassium acetate; phosphorus tribromide; In tetrahydrofuran; water; acetic acid;

DOI:10.1002/ejoc.200400209

upstream raw materials:

5-bromo-4-trifluoromethyl-pyrimidin-6-one

4-trifluoromethyl-1,6-dihydropyrimidine-6-oxide

2-sulfanylidene-6-(trifluoromethyl)-2,3-dihydropyrimidin-4(1H)-one

Refernces