3-(Chloromethyl)-1-methyl-1H-pyrazole hydrochloride

Base Information

• Chemical Name: 3-(Chloromethyl)-1-methyl-1H-pyrazole hydrochloride
• CAS No.: 88529-80-0
• Molecular Formula: C₅H₇ClN₂*ClH
• Molecular Weight: 167.038
• Hs Code.: 2933199090
• European Community (EC) Number: 814-701-1
• DSSTox Substance ID: DTXSID20511325
• NSC Number: 159158
• Mol file: 88529-80-0.mol

Synonyms:3-(Chloromethyl)-1-methyl-1H-pyrazole hydrochloride;88529-80-0;3-(chloromethyl)-1-methylpyrazole;hydrochloride;3-(Chloromethyl)-1-methyl-1h-pyrazole HCl;SCHEMBL5191443;DTXSID20511325;HHVUFOZNFZGMJO-UHFFFAOYSA-N;MFCD15143224;NSC159158;AKOS015996422;AT15950;NSC-159158;PS-11949;EN300-198682;3-chloromethyl-1-methyl-1H-pyrazole hydrochloride;3-(Chloromethyl)-1-methyl-1H-pyrazolehydrochloride;3-(Chloromethyl)-1-methyl-1H-pyrazole--hydrogen chloride (1/1)

Chemical Property of 3-(Chloromethyl)-1-methyl-1H-pyrazole hydrochloride

Chemical Property:

• Vapor Pressure: 0.219mmHg at 25°C
• Boiling Point: 215.2°Cat760mmHg
• Flash Point: 84°C
• PSA: 17.82000
• Density: 1.2g/cm³
• LogP: 1.96090
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 1
• Exact Mass: 166.0064537
• Heavy Atom Count: 9
• Complexity: 76.8

Purity/Quality:

99% ^*data from raw suppliers

3-(chloromethyl)-1-methyl-1H-pyrazolehydrochloride ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CN1C=CC(=N1)CCl.Cl

Technology Process of 3-(Chloromethyl)-1-methyl-1H-pyrazole hydrochloride

There total 4 articles about 3-(Chloromethyl)-1-methyl-1H-pyrazole hydrochloride 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: 67.0%

(1-methyl-1H-pyrazol-3-yl)methanol (84547-62-6) → 3-(chloromethyl)-1-methyl-1H-pyrazole hydrochloride (88529-80-0)

Guidance literature:

With thionyl chloride; In dichloromethane; at 0 - 20 ℃; for 2h;

Reference yield:

1-methyl-1H-pyrazole-3-carbonyl chloride (84547-60-4) → 3-(chloromethyl)-1-methyl-1H-pyrazole hydrochloride (88529-80-0)

Guidance literature:

Multi-step reaction with 2 steps

1: LiAlH₄ / diethyl ether / 0.67 h / Heating

2: SOCl₂ / 0.25 h / Heating

With lithium aluminium tetrahydride; thionyl chloride; In diethyl ether;

Reference yield:

1-methylpyrazole-3-carboxylic acid (25016-20-0) → 3-(chloromethyl)-1-methyl-1H-pyrazole hydrochloride (88529-80-0)

Guidance literature:

Multi-step reaction with 3 steps

1: 76 percent / SOCl₂ / 4 h / Heating

2: LiAlH₄ / diethyl ether / 0.67 h / Heating

3: SOCl₂ / 0.25 h / Heating

With lithium aluminium tetrahydride; thionyl chloride; In diethyl ether;

upstream raw materials:

(1-methyl-1H-pyrazol-3-yl)methanol

1-methyl-1H-pyrazole-3-carbonyl chloride

1-methylpyrazole-3-carboxylic acid

Refernces

• 1、 Spinks, Daniel,Smith, Victoria,Thompson, Stephen,Robinson, David A.,Luksch, Torsten,Smith, Alasdair,Torrie, Leah S.,McElroy, Stuart,Stojanovski, Laste,Norval, Suzanne,Collie, Iain T.,Hallyburton, Irene,Rao, Bhavya,Brand, Stephen,Brenk, Ruth,Frearson, Julie A.,Read, Kevin D.,Wyatt, Paul G.,Gilbert, Ian H.. "Development of small-molecule Trypanosoma brucei N-myristoyltransferase inhibitors: Discovery and optimisation of a novel binding mode". . p. 1821 - 1836. Retrieved 2015/11/10.
• 2、 Perevalov, V. P.,Karim, A. K. Kh.,Andreeva, M. A.,Rumyantsev, E. G.,Stepanov, B. I.. "SYNTHESIS FROM 1,3- AND 1,5-DIMETHYLPYRAZOLES. VI. ANALOGS OF STILBENE AND 1,4-DISTYRYLBENZENE CONTAINING PYRAZOL-3-, -4-, AND -5-yl GROUPS". . p. 2297 - 2303. Retrieved 2007/10/02.