5-Chloro-1-methyl-1H-pyrazole-4-carbonitrile

Base Information

• Chemical Name: 5-Chloro-1-methyl-1H-pyrazole-4-carbonitrile
• CAS No.: 111493-52-8
• Molecular Formula: C5H4ClN3
• Molecular Weight: 141.56
• Hs Code.: 2933199090
• European Community (EC) Number: 888-060-1
• ChEMBL ID: CHEMBL4567331
• DSSTox Substance ID: DTXSID40555069
• Nikkaji Number: J433.647J
• Wikidata: Q72454767
• Mol file: 111493-52-8.mol

Synonyms:5-CHLORO-1-METHYL-1H-PYRAZOLE-4-CARBONITRILE;111493-52-8;5-CHLORO-1-METHYLPYRAZOLE-4-CARBONITRILE;SCHEMBL4520111;CHEMBL4567331;DTXSID40555069;ALYKYQFBPPPPMI-UHFFFAOYSA-N;AMY10138;MFCD16619821;AKOS015899942;DS-6682;CS-0061724;EN300-252947;O11393

Chemical Property of 5-Chloro-1-methyl-1H-pyrazole-4-carbonitrile

Chemical Property:

• Melting Point: 63-64 oC
• Boiling Point: 270.437 °C at 760 mmHg
• PKA: -2.65±0.10(Predicted)
• Flash Point: 117.356 °C
• PSA: 41.61000
• Density: 1.348 g/cm³
• LogP: 0.94518
• Storage Temp.: under inert gas (nitrogen or Argon) at 2-8°C
• XLogP3: 0.9
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 141.0093748
• Heavy Atom Count: 9
• Complexity: 150

Purity/Quality:

99% ^*data from raw suppliers

5-Chloro-1-methyl-1H-pyrazole-4-carbonitrile ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CN1C(=C(C=N1)C#N)Cl

Technology Process of 5-Chloro-1-methyl-1H-pyrazole-4-carbonitrile

There total 3 articles about 5-Chloro-1-methyl-1H-pyrazole-4-carbonitrile 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: 84.0%

5-amino-4-cyano-1-methylpyrazole (5334-41-8) → 5-chloro-1-methyl-1H-pyrazole-4-carbonitrile (111493-52-8)

Guidance literature:

5-amino-4-cyano-1-methylpyrazole; With hydrogenchloride; sodium nitrite; In water; at 0 - 5 ℃;

With urea; copper(l) chloride; In water; at 0 - 20 ℃;

Reference yield:

5-amino-4-cyano-1-methylpyrazole (5334-41-8) + urea (57-13-6) → 5-chloro-1-methyl-1H-pyrazole-4-carbonitrile (111493-52-8)

Guidance literature:

5-amino-4-cyano-1-methylpyrazole; With hydrogenchloride; sodium nitrite; In water; at 0 - 20 ℃;

urea; With copper(l) chloride; In water; at 0 - 20 ℃;

Reference yield:

5-amino-4-cyano-1-methylpyrazole (5334-41-8) → 5-chloro-1-methyl-1H-pyrazole-4-carbonitrile (111493-52-8) + 1-methyl-1H-pyrazole-4-carbonitrile (66121-71-9)

Guidance literature:

With hydrogenchloride; sodium nitrite; sulfur dioxide; Yield given. Multistep reaction. Yields of byproduct given; 1) < 10 deg C, 30 min, 2) CCl4, room temp., 1 h;

upstream raw materials:

5-amino-4-cyano-1-methylpyrazole

urea

Downstream raw materials:

azimsulfuron

Refernces

• 1、 -. "SUBSTITUTED TETRAZOLE COMPOUNDS AND PROCESS THEREOF". Page/Page column 97. . Retrieved 2014/01/17.
• 2、 -. "SUBSTITUTUED PYRAZOLE COMPOUNDS AND PROCESS FOR PREPARATION THEREOF.". Page/Page column 80. . Retrieved 2014/01/17.