1-(Chloromethyl)-2-fluoro-4-methylbenzene

Base Information

• Chemical Name: 1-(Chloromethyl)-2-fluoro-4-methylbenzene
• CAS No.: 147541-99-9
• Molecular Formula: C8H8ClF
• Molecular Weight: 158.6
• DSSTox Substance ID: DTXSID00561222
• Wikidata: Q82444918
• Mol file: 147541-99-9.mol

Synonyms:1-(CHLOROMETHYL)-2-FLUORO-4-METHYLBENZENE;147541-99-9;2-Fluoro-4-methylbenzyl chloride;SCHEMBL10889321;DTXSID00561222;AKOS006309818;EN300-175381;G67365;A902882

Chemical Property of 1-(Chloromethyl)-2-fluoro-4-methylbenzene

Chemical Property:

• PSA: 0.00000
• LogP: 2.87290
• XLogP3: 2.8
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 1
• Exact Mass: 158.0298561
• Heavy Atom Count: 10
• Complexity: 105

Purity/Quality:

97% ^*data from raw suppliers

1-(chloromethyl)-2-fluoro-4-methylbenzene ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=CC(=C(C=C1)CCl)F

Technology Process of 1-(Chloromethyl)-2-fluoro-4-methylbenzene

There total 3 articles about 1-(Chloromethyl)-2-fluoro-4-methylbenzene 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: 46.0%

2-fluoro-1,4-dimethylbenzene (696-01-5) → 4-(chloromethyl)-2-fluoro-1-methylbenzene (147542-00-5) + 2-fluoro-4-methylbenzyl chloride (147541-99-9) + 2-fluoro-1,4-dichloromethylbenzene (127865-67-2)

Guidance literature:

With sulfuryl dichloride; 2,2'-azobis(isobutyronitrile); at 100 ℃; for 9h;

DOI:10.1016/S0022-1139(00)82933-4

Reference yield:

mononitro-p-xylene (89-58-7) → 2-fluoro-4-methylbenzyl chloride (147541-99-9)

Guidance literature:

Multi-step reaction with 3 steps

1: 92 percent / 85percent hydrazine hydrate / Raney-Ni / ethanol / 1 h / 90 °C

2: 1) NaNO2, HCl, NaBF4 / 1) water, 25 deg C, 1h, 2) Δ

3: SO₂Cl₂ / azobisisobutyronitrile / 9 h / 100 °C

With hydrogenchloride; sodium tetrafluoroborate; sulfuryl dichloride; hydrazine hydrate; sodium nitrite; 2,2'-azobis(isobutyronitrile); nickel; In ethanol;

DOI:10.1016/S0022-1139(00)82933-4

Reference yield:

2,5-Dimethylaniline (95-78-3) → 2-fluoro-4-methylbenzyl chloride (147541-99-9)

Guidance literature:

Multi-step reaction with 2 steps

1: 1) NaNO2, HCl, NaBF4 / 1) water, 25 deg C, 1h, 2) Δ

2: SO₂Cl₂ / azobisisobutyronitrile / 9 h / 100 °C

With hydrogenchloride; sodium tetrafluoroborate; sulfuryl dichloride; sodium nitrite; 2,2'-azobis(isobutyronitrile);

DOI:10.1016/S0022-1139(00)82933-4

upstream raw materials:

2-fluoro-1,4-dimethylbenzene

mononitro-p-xylene

2,5-Dimethylaniline

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