5-Bromo-2-fluoro-1,3-dimethylbenzene

Base Information

• Chemical Name: 5-Bromo-2-fluoro-1,3-dimethylbenzene
• CAS No.: 99725-44-7
• Molecular Formula: C8H8BrF
• Molecular Weight: 203.054
• Hs Code.: 2903999090
• European Community (EC) Number: 671-133-5
• DSSTox Substance ID: DTXSID90371256
• Wikidata: Q72454942
• Mol file: 99725-44-7.mol

Synonyms:99725-44-7;5-bromo-2-fluoro-1,3-dimethylbenzene;5-Bromo-2-Fluoro-M-Xylene;4-bromo-2,6-dimethylfluorobenzene;5-bromo-2-fluoro-3-xylene;1-Bromo-4-fluoro-3,5-dimethylbenzene;Benzene, 5-bromo-2-fluoro-1,3-dimethyl-;MFCD01320701;5-Bromo-2-fluoro-1,3-xylene;5-bromo-2-fluoro-1,3-dimethyl-benzene;SCHEMBL1144875;DTXSID90371256;ZXPHUVHMBKRRJF-UHFFFAOYSA-N;CS-B0858;AKOS015834385;1-Bromo-3,5-dimethyl-4-fluorobenzene;AM62516;SY030457;TS-00346;B4370;FT-0642404;5-bromanyl-2-fluoranyl-1,3-dimethyl-benzene;EN300-99909;A20760;A821215;5-Bromo-2-fluoro-1,3-dimethylbenzene, AldrichCPR;J-516929;5-Bromo-2-fluoro-1,3-dimethylbenzene;5-Bromo-2-fluoro-m-xylene

Chemical Property of 5-Bromo-2-fluoro-1,3-dimethylbenzene

Chemical Property:

• Vapor Pressure: 0.366mmHg at 25°C
• Refractive Index: 1.524
• Boiling Point: 205 °C at 760 mmHg
• Flash Point: 80.4 °C
• PSA: 0.00000
• Density: 1.426 g/cm³
• LogP: 3.20500
• Storage Temp.: Sealed in dry,Room Temperature
• XLogP3: 3.4
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 0
• Exact Mass: 201.97934
• Heavy Atom Count: 10
• Complexity: 104

Purity/Quality:

98%,99%, ^*data from raw suppliers

5-Bromo-2-fluoro-1,3-dimethylbenzene ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi
• Statements: 36/37/38
• Safety Statements: 26-36/37/39

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=CC(=CC(=C1F)C)Br

Technology Process of 5-Bromo-2-fluoro-1,3-dimethylbenzene

There total 2 articles about 5-Bromo-2-fluoro-1,3-dimethylbenzene 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:

conc H2 SO4 + 4-bromo-2,6-dimethylphenylamine (24596-19-8) → 3,5-dimethyl-4-fluoro-1-bromobenzene (99725-44-7)

Guidance literature:

With HBF₄; sodium nitrite; In starch iodide; water;

Reference yield:

4-bromo-2,6-dimethylphenylamine (24596-19-8) → 3,5-dimethyl-4-fluoro-1-bromobenzene (99725-44-7)

Guidance literature:

With hydrogen fluoride; sodium nitrite; Yield given. Multistep reaction; 1.) H₂O, EtOH, 5 deg C, 1 h, 2.) from 110 deg C to 200 deg C, 1.5 h;

DOI:10.1021/jm00152a002

Reference yield: 98.0%

tri-(tert-butyl)borate (7397-43-5) + water (7732-18-5) + 3,5-dimethyl-4-fluoro-1-bromobenzene (99725-44-7) → (4-fluoro-3,5-dimethylphenyl)boronic acid (342636-66-2)

Guidance literature:

3,5-dimethyl-4-fluoro-1-bromobenzene; With n-butyllithium; In tetrahydrofuran; hexane; at -78 ℃; for 1h; Inert atmosphere;

tri-(tert-butyl)borate; In tetrahydrofuran; hexane; at -78 - 20 ℃; Inert atmosphere;

water; With hydrogenchloride; In tetrahydrofuran; hexane; at 20 ℃; Inert atmosphere;

DOI:10.1002/anie.201609459

upstream raw materials:

4-bromo-2,6-dimethylphenylamine

Downstream raw materials:

4-bromo-2,6-dimethylthioanisole

(R)-2-(4-fluoro-3,5-dimethylphenylamino)hexanoic acid

5-(3-Bromophenyl)-5-(4-fluoro-3,5-dimethylphenyl)-5H-pyrrolo[3,4-b]pyridin-7-amine

1,3-bis-(tert-butoxycarbonylaminomethyl)-2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene

Refernces

• 1、 -. "SPIRO-SUBSTITUTED AZACYCLES AS MODULATORS OF CHEMOKINE RECEPTOR ACTIVITY". . . Retrieved 2008/06/13.