5-iodo-1-methyl-1H-pyrazole

Base Information

• Chemical Name: 5-iodo-1-methyl-1H-pyrazole
• CAS No.: 34091-51-5
• Molecular Formula: C4H5 I N2
• Molecular Weight: 208.002
• Hs Code.: 2933199090
• European Community (EC) Number: 694-483-0
• DSSTox Substance ID: DTXSID60537246
• Nikkaji Number: J2.473.277K
• Wikidata: Q72484029
• Mol file: 34091-51-5.mol

Synonyms:5-iodo-1-methyl-1H-pyrazole;34091-51-5;5-iodo-1-methylpyrazole;MFCD11109327;1H-Pyrazole, 5-iodo-1-methyl-;SCHEMBL1529670;DTXSID60537246;RJYWUQWCLZYCTI-UHFFFAOYSA-N;CS-D0852;5-Iodo-1-methyl-1H-pyrazole, 97%;AKOS005264237;SB10556;AC-33309;AM803725;DS-12669;SY037964;I0963;EN300-173131;1-Methyl-5-iodopyrazole;5-Iodo-1-methylpyrazole;A851169;J-517631

Chemical Property of 5-iodo-1-methyl-1H-pyrazole

Chemical Property:

• Vapor Pressure: 0.12mmHg at 25°C
• Melting Point: 80℃
• Refractive Index: 1.681
• Boiling Point: 226.9±13.0℃ (760 Torr)
• PKA: 1.02±0.10(Predicted)
• Flash Point: 91.1±19.8℃
• PSA: 17.82000
• Density: 2.07±0.1 g/cm3 (20 ºC 760 Torr)
• LogP: 1.02470
• Storage Temp.: 2-8°C
• Sensitive.: Moisture & Light Sensitive
• Solubility.: soluble in Methanol
• XLogP3: 0.9
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 0
• Exact Mass: 207.94975
• Heavy Atom Count: 7
• Complexity: 66.7

Purity/Quality:

98% ^*data from raw suppliers

5-Iodo-1-methyl-1H-pyrazole ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi
• Statements: 37/38-41
• Safety Statements: 26-39

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CN1C(=CC=N1)I

Technology Process of 5-iodo-1-methyl-1H-pyrazole

There total 3 articles about 5-iodo-1-methyl-1H-pyrazole 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: 92.0%

1-methyl-1H-pyrazole (930-36-9) → 5-iodo-1-methyl-1H-pyrazole (34091-51-5)

Guidance literature:

1-methyl-1H-pyrazole; With (PMDETA)₂K₂Mg(CH₂SiMe₃)₄; at 0 ℃; for 2h; Inert atmosphere; Schlenk technique;

With iodine; for 1h; regioselective reaction; Inert atmosphere; Schlenk technique;

DOI:10.1039/c4cc05305b

Reference yield: 16.0%

1-methyl-1H-pyrazole (930-36-9) → (1-methyl-1H-pyrazol-3-yl)(phenyl)methanone (92525-20-7) + (Z)-3-(N-benzoyl-N-methylamino)acrylonitrile (92525-19-4) + 5-iodo-1-methyl-1H-pyrazole (34091-51-5)

Guidance literature:

at 170 ℃; for 1h;

DOI:10.1021/jo00198a020

Reference yield:

→ 5-iodo-1-methyl-1H-pyrazole (34091-51-5)

Guidance literature:

1-Methylpyrazol,1)ButylLi,2)I2;

DOI:10.1007/BF00860022

upstream raw materials:

1-methyl-1H-pyrazole

Downstream raw materials:

1-methyl-5-(2-thienyl)-1H-pyrazole

3-(1-methyl-1H-pyrazol-5-yl)pyridine

2-(1-methyl-1H-5-pyrazolyl)pyridine

1-methyl-5-phenyl-1H-pyrazole