5-Bromo-2,3-difluoroanisole

Base Information

• Chemical Name: 5-Bromo-2,3-difluoroanisole
• CAS No.: 261762-35-0
• Molecular Formula: C7H5BrF2O
• Molecular Weight: 223.017
• Hs Code.: 2909309090
• European Community (EC) Number: 670-641-4
• DSSTox Substance ID: DTXSID30378340
• Wikidata: Q72454256
• Mol file: 261762-35-0.mol

Synonyms:5-Bromo-2,3-difluoroanisole;261762-35-0;5-Bromo-1,2-difluoro-3-methoxybenzene;3,4-Difluoro-5-methoxy bromobenzene;benzene, 5-bromo-1,2-difluoro-3-methoxy-;MFCD01631352;1-bromo-3,4-difluoro-5-methoxybenzene;2,3-difluoro-5-bromoanisole;SCHEMBL935630;5-bromo-2,3-difluoro anisole;DTXSID30378340;UDTVFZBQFYOZST-UHFFFAOYSA-N;2.3-DIFLUORO-5-BROMOANISOLE;CL9409;AKOS015834394;AB09370;AM61407;CS-W013105;AC-12498;DS-12578;SY039914;A5190;FT-0620070;EN300-175022;A930301

Chemical Property of 5-Bromo-2,3-difluoroanisole

Chemical Property:

• Vapor Pressure: 0.639mmHg at 25°C
• Melting Point: 33-35 °C
• Refractive Index: 1.5
• Boiling Point: 193.7 °C at 760 mmHg
• Flash Point: 84.6 °C
• PSA: 9.23000
• Density: 1.615 g/cm³
• LogP: 2.73590
• Storage Temp.: Room temperature.
• XLogP3: 2.8
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 221.94918
• Heavy Atom Count: 11
• Complexity: 134

Purity/Quality:

98% ^*data from raw suppliers

5-Bromo-2,3-difluoroanisole ^*data from reagent suppliers

Safty Information:

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

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: COC1=C(C(=CC(=C1)Br)F)F

Technology Process of 5-Bromo-2,3-difluoroanisole

There total 1 articles about 5-Bromo-2,3-difluoroanisole 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: 100.0%

5-bromo-2,3-difluoro-phenol + methyl iodide (74-88-4) → 5-bromo-1,2-difluoro-3-methoxy-benzene (261762-35-0)

Guidance literature:

With potassium carbonate; In N,N-dimethyl-formamide; at 20 - 45 ℃;

DOI:10.1021/jm201134m

Reference yield: 76.0%

4a-methyl-1-(p-tolyl)-4,4a,5,6,7,8-hexahydro-1H-benzo[f]indazole-5-carbaldehyde + 5-bromo-1,2-difluoro-3-methoxy-benzene (261762-35-0) → (3,4-difluoro-5-methoxyphenyl)(4a-methyl-1-(p-tolyl)-4,4a,5,6,7,8-hexahydro-1H-benzo[f]indazol-5-yl)methanol

Guidance literature:

5-bromo-1,2-difluoro-3-methoxy-benzene; With tert.-butyl lithium; In tetrahydrofuran; pentane; at -78 - 0 ℃;

4a-methyl-1-(p-tolyl)-4,4a,5,6,7,8-hexahydro-1H-benzo[f]indazole-5-carbaldehyde; In tetrahydrofuran; pentane; at -78 ℃; for 1h;

DOI:10.1021/acsmedchemlett.1c00379

Reference yield: 71.0%

1-(4-methoxyphenyl)-4a-methyl-4,4a,5,6,7,8-hexahydro-1H-benzo[f]indazole-5-carbaldehyde + 5-bromo-1,2-difluoro-3-methoxy-benzene (261762-35-0) → (3,4-difluoro-5-methoxyphenyl)(1-(4-methoxyphenyl)-4a-methyl-4,4a,5,6,7,8-hexahydro-1H-benzo[f]indazol-5-yl)methanol

Guidance literature:

5-bromo-1,2-difluoro-3-methoxy-benzene; With tert.-butyl lithium; In tetrahydrofuran; pentane; at -78 - 0 ℃;

1-(4-methoxyphenyl)-4a-methyl-4,4a,5,6,7,8-hexahydro-1H-benzo[f]indazole-5-carbaldehyde; In tetrahydrofuran; pentane; at -78 ℃; for 1h;

DOI:10.1021/acsmedchemlett.1c00379

upstream raw materials:

methyl iodide

Downstream raw materials:

1-(4-bromo-2-fluoro-6-methoxyphenyl)-1H-imidazole

1-(3-Bromophenyl)-1-(3,4-difluoro-5-methoxyphenyl)-4-fluoro-1H-isoindol-3-amine

3,4-Difluoro-5-methoxybenzaldehyde

5-allyl-1,2-difluoro-3-methoxybenzene

Refernces

• 1、 Bollini, Mariela,Domaoal, Robert A.,Thakur, Vinay V.,Gallardo-Macias, Ricardo,Spasov, Krasimir A.,Anderson, Karen S.,Jorgensen, William L.. "Computationally-guided optimization of a docking hit to yield catechol diethers as potent anti-HIV agents". supporting information; experimental part. p. 8582 - 8591. Retrieved 2012/02/02.
• 2、 -. "Cinnamide compound". Page/Page column 58. . Retrieved 2008/06/13.