5-Bromo-2-chloro-4,6-dimethylnicotinonitrile

Base Information

• Chemical Name: 5-Bromo-2-chloro-4,6-dimethylnicotinonitrile
• CAS No.: 42951-71-3
• Molecular Formula: C₈H₆BrClN₂
• Molecular Weight: 245.506
• Hs Code.: 29269090
• DSSTox Substance ID: DTXSID20377165
• Wikidata: Q72452561
• Mol file: 42951-71-3.mol

Synonyms:5-Bromo-2-chloro-4,6-dimethylnicotinonitrile;42951-71-3;5-bromo-2-chloro-4,6-dimethylpyridine-3-carbonitrile;MFCD03791216;3-Pyridinecarbonitrile, 5-bromo-2-chloro-4,6-dimethyl-;SCHEMBL8650024;DTXSID20377165;AMY42418;BBL036871;STL411274;AKOS005070379;CS-W003116;SY022531;5-bromo-2-chloro-3-cyano -4,6-dimethylpyridine;5-bromo-2-chloro-3-cyano-4,6-dimethylpyridine;3W-0900;A872785;5-BROMO-2-CHLORO4,6-DIMETHYLNICOTINONITRILE;J-516891

Chemical Property of 5-Bromo-2-chloro-4,6-dimethylnicotinonitrile

Chemical Property:

• Vapor Pressure: 0.000324mmHg at 25°C
• Melting Point: 106-108°C
• Boiling Point: 320.1°Cat760mmHg
• PKA: -2.79±0.10(Predicted)
• Flash Point: 147.4°C
• PSA: 36.68000
• Density: 1.64g/cm³
• LogP: 2.98598
• Storage Temp.: Inert atmosphere,Room Temperature
• XLogP3: 3
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 243.94029
• Heavy Atom Count: 12
• Complexity: 212

Purity/Quality:

97% ^*data from raw suppliers

5-Bromo-2-chloro-4,6-dimethylnicotinonitrile >95% ^*data from reagent suppliers

Safty Information:

• Statements: 20/21/22
• Safety Statements: 36/37

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=C(C(=NC(=C1Br)C)Cl)C#N

Technology Process of 5-Bromo-2-chloro-4,6-dimethylnicotinonitrile

There total 4 articles about 5-Bromo-2-chloro-4,6-dimethylnicotinonitrile 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: 86.0%

5-bromo-4,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carbonitrile (23819-87-6) → 6-chloro-3-bromo-2,4-dimethylpyridine-5-carbonitrile (42951-71-3)

Guidance literature:

With phosphorus pentachloride; trichlorophosphate; for 8h; Heating;

DOI:10.1021/jo00200a045

Reference yield:

5-bromo-2-hydroxy-4,6-dimethyl-nicotinonitrile (23819-87-6) → 6-chloro-3-bromo-2,4-dimethylpyridine-5-carbonitrile (42951-71-3)

Guidance literature:

With hydrogenchloride; In N,N-dimethyl-formamide; trichlorophosphate;

Reference yield:

3-Cyano-4,6-dimethyl-2(1H)-pyridon (769-28-8) → 6-chloro-3-bromo-2,4-dimethylpyridine-5-carbonitrile (42951-71-3)

Guidance literature:

Multi-step reaction with 2 steps

1: 95 percent / Bromine / acetic acid / 0.5 h

2: 86 percent / POCl₃/PCl₅ / 8 h / Heating

With phosphorus pentachloride; bromine; trichlorophosphate; In acetic acid;

DOI:10.1021/jo00200a045

upstream raw materials:

5-bromo-4,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carbonitrile

3-Cyano-4,6-dimethyl-2(1H)-pyridon

5-bromo-2-hydroxy-4,6-dimethyl-nicotinonitrile

Downstream raw materials:

5-bromo-3-cyano-2-methoxy-4,6-dimethylpyridine

5-Bromo-3-cyano-4,6-dimethylpyridine

5-bromo-4,6-dimethyl-1⁽²⁾H-pyrazolo[3,4-b]pyridin-3-ylamine

Methyl 4,6-Dimethyl-5-phenylnicotinate

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