5-Bromo-4-chloro-6-methyl-2-(methylthio)pyrimidine

Base Information

• Chemical Name: 5-Bromo-4-chloro-6-methyl-2-(methylthio)pyrimidine
• CAS No.: 17119-74-3
• Molecular Formula: C₆H₆BrClN₂S
• Molecular Weight: 253.55
• Hs Code.: 2933599090
• NSC Number: 97847
• DSSTox Substance ID: DTXSID80294748
• Wikidata: Q82034207
• Mol file: 17119-74-3.mol

Synonyms:5-Bromo-4-chloro-6-methyl-2-(methylthio)pyrimidine;17119-74-3;5-bromo-4-chloro-6-methyl-2-(methylsulfanyl)pyrimidine;5-bromo-4-chloro-6-methyl-2-methylsulfanylpyrimidine;MFCD00834124;NSC97847;NCIOpen2_006497;SCHEMBL22715908;DTXSID80294748;AMY33899;NSC 97847;NSC-97847;AKOS025289897;SB22910;AS-31701;SY026010;CS-0050589;FT-0713815;A881943

Chemical Property of 5-Bromo-4-chloro-6-methyl-2-(methylthio)pyrimidine

Chemical Property:

• Vapor Pressure: 0.000358mmHg at 25°C
• Melting Point: 72-73 °C
• Boiling Point: 328.6°Cat760mmHg
• PKA: -1.25±0.39(Predicted)
• Flash Point: 152.5°C
• PSA: 51.08000
• Density: 1.73g/cm³
• LogP: 2.92280
• XLogP3: 3.1
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 251.91236
• Heavy Atom Count: 11
• Complexity: 138

Purity/Quality:

97% ^*data from raw suppliers

5-Bromo-4-chloro-6-methyl-2-(methylthio)pyrimidine ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=C(C(=NC(=N1)SC)Cl)Br

Technology Process of 5-Bromo-4-chloro-6-methyl-2-(methylthio)pyrimidine

There total 2 articles about 5-Bromo-4-chloro-6-methyl-2-(methylthio)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:

5-bromo-6-methyl-2-(methylthio)pyrimidin-4(3H)-one (33238-63-0) → 5-bromo-4-chloro-6-methyl-2-(methylthio)pyrimidine (17119-74-3)

Guidance literature:

With trichlorophosphate;

Reference yield:

→ 5-bromo-4-chloro-6-methyl-2-(methylthio)pyrimidine (17119-74-3)

Guidance literature:

5-Brom-6-hydroxy-2-methylmercapto-4-methyl-pyrimidin, POCl3 <30 min Kochen>;

DOI:10.1021/jo01065a047

Reference yield:

5-bromo-4-chloro-6-methyl-2-(methylthio)pyrimidine (17119-74-3) → 4-(4-chloro-anilino)-6-methyl-1H-pyrimidin-2-one (408336-06-1)

Guidance literature:

Multi-step reaction with 2 steps

1: HCl; aqueous acetone

2: aqueous HBr

With hydrogenchloride; hydrogen bromide; acetone;

upstream raw materials:

5-bromo-6-methyl-2-(methylthio)pyrimidin-4(3H)-one

Downstream raw materials:

4-(4-chloro-anilino)-6-methyl-1H-pyrimidin-2-one