3-Fluoro-5-methylbenzyl bromide

Base Information

• Chemical Name: 3-Fluoro-5-methylbenzyl bromide
• CAS No.: 212268-39-8
• Molecular Formula: C8H8BrF
• Molecular Weight: 203.05
• Hs Code.: 2903999090
• DSSTox Substance ID: DTXSID10380941
• Wikidata: Q82171444
• Mol file: 212268-39-8.mol

Synonyms:3-Fluoro-5-methylbenzyl bromide;212268-39-8;1-(bromomethyl)-3-fluoro-5-methylbenzene;3-?Fluoro-?5-?methylbenzyl bromide;SCHEMBL2924850;DTXSID10380941;PVDKNKUVHSULSN-UHFFFAOYSA-N;MFCD03094316;AKOS015956806;3-bromomethyl-1-fluoro-5-methylbenzene;PS-10038;3-fluoro-5-methylbenzyl bromide, AldrichCPR;EN300-1911120

Chemical Property of 3-Fluoro-5-methylbenzyl bromide

Chemical Property:

• Boiling Point: 210.6±25.0 °C(Predicted)
• PSA: 0.00000
• Density: 1.456±0.06 g/cm3(Predicted)
• LogP: 3.02900
• Sensitive.: Lachrymatory
• Solubility.: Difficult to mix.
• XLogP3: 2.9
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 1
• Exact Mass: 201.97934
• Heavy Atom Count: 10
• Complexity: 105

Purity/Quality:

97% ^*data from raw suppliers

3-Fluoro-5-methylbenzylbromide ^*data from reagent suppliers

Safty Information:

• Hazard Codes: C,Xn
• Statements: 22

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=CC(=CC(=C1)F)CBr
• Uses: 3-Fluoro-5-methylbenzyl bromide is used for the production of inorganic bromides. And also used in pharmaceuticals intermediates.

Technology Process of 3-Fluoro-5-methylbenzyl bromide

There total 3 articles about 3-Fluoro-5-methylbenzyl bromide 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: 38.0%

3-fluoro-5-methylbenzyl alcohol → 3-fluoro-5-methylbenzyl bromide (212268-39-8)

Guidance literature:

With phosphorus tribromide; In toluene; at -1 - 0 ℃; for 3.08333h;

DOI:10.1021/acs.joc.5b01759

Reference yield:

1-bromo-3-fluoro-5-methylbenzene (202865-83-6) → 3-fluoro-5-methylbenzyl bromide (212268-39-8)

Guidance literature:

Multi-step reaction with 3 steps

1.1: n-butyllithium / hexane; tetrahydrofuran / 1.5 h / -78 - -72 °C

1.2: 2.25 h / -78 - -68 °C

2.1: sodium tetrahydroborate / ethanol / 2.25 h / 0 °C

3.1: phosphorus tribromide / toluene / 3.08 h / -1 - 0 °C

With sodium tetrahydroborate; n-butyllithium; phosphorus tribromide; In tetrahydrofuran; ethanol; hexane; toluene;

DOI:10.1021/acs.joc.5b01759

Reference yield:

3-fluoro-5-methylbenzaldehyde (189628-39-5) → 3-fluoro-5-methylbenzyl bromide (212268-39-8)

Guidance literature:

Multi-step reaction with 2 steps

1: sodium tetrahydroborate / ethanol / 2.25 h / 0 °C

2: phosphorus tribromide / toluene / 3.08 h / -1 - 0 °C

With sodium tetrahydroborate; phosphorus tribromide; In ethanol; toluene;

DOI:10.1021/acs.joc.5b01759

upstream raw materials:

1-bromo-3-fluoro-5-methylbenzene

3-fluoro-5-methylbenzaldehyde

Downstream raw materials:

5-chloro-1-(3-fluoro-5-methylbenzyl)-2-imino-1,2-dihydropyridine-3-carboxamide hydrobromide

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