2-Bromo-5-(trifluoromethoxy)benzaldehyde

Base Information

• Chemical Name: 2-Bromo-5-(trifluoromethoxy)benzaldehyde
• CAS No.: 505084-61-7
• Molecular Formula: C₈H₄BrF₃O₂
• Molecular Weight: 269.018
• Hs Code.: 2913000090
• European Community (EC) Number: 637-128-7
• DSSTox Substance ID: DTXSID00382570
• Wikidata: Q82173928
• Mol file: 505084-61-7.mol

Synonyms:2-bromo-5-(trifluoromethoxy)benzaldehyde;505084-61-7;2-Bromo-5-(trifluoromethoxy)benzaldehyde 95%;DTXSID00382570;LSMYXQXITTZTHX-UHFFFAOYSA-N;CL9627;MFCD07368722;AS-46435;CS-0084819;EN300-193559;2-Bromo-5-(trifluoromethoxy)benzaldehyde, AldrichCPR

Chemical Property of 2-Bromo-5-(trifluoromethoxy)benzaldehyde

Chemical Property:

• Boiling Point: 240.9±35.0 °C(Predicted)
• PSA: 26.30000
• Density: 1.706±0.06 g/cm3(Predicted)
• LogP: 3.16020
• Storage Temp.: Inert atmosphere,Room Temperature
• XLogP3: 3.3
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 267.93468
• Heavy Atom Count: 14
• Complexity: 207

Purity/Quality:

96% ^*data from raw suppliers

2-Bromo-5-(trifluoromethoxy)benzaldehyde ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: C1=CC(=C(C=C1OC(F)(F)F)C=O)Br

Technology Process of 2-Bromo-5-(trifluoromethoxy)benzaldehyde

There total 3 articles about 2-Bromo-5-(trifluoromethoxy)benzaldehyde 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: 88.0%

tert-butyl N-[2-formyl-4-(trifluoromethoxy)phenyl]carbamate (505084-60-6) → 2-bromo-5-(trifluoromethoxy)benzaldehyde (505084-61-7)

Guidance literature:

tert-butyl N-[2-formyl-4-(trifluoromethoxy)phenyl]carbamate; With hydrogen bromide; for 0.25h; Heating;

With hydrogen bromide; copper(I) bromide; sodium nitrite; for 0.75h; Heating;

DOI:10.1016/S0022-1139(02)00161-6

Reference yield:

4-(trifluoromethoxy)aniline (461-82-5) → 2-bromo-5-(trifluoromethoxy)benzaldehyde (505084-61-7)

Guidance literature:

Multi-step reaction with 3 steps

1.1: 85 percent / toluene / 24 h / Heating

2.1: BuLi / tetrahydrofuran; hexane / 6 h / -75 °C

2.2: 85 percent / tetrahydrofuran; hexane / 0.75 h / -75 °C

3.1: aq. HBr / 0.25 h / Heating

3.2: 88 percent / aq. NaNO₂; HBr; CuBr / 0.75 h / Heating

With n-butyllithium; hydrogen bromide; In tetrahydrofuran; hexane; toluene;

DOI:10.1016/S0022-1139(02)00161-6

Reference yield:

tert-butyl N-(4-trifluoromethoxyphenyl)carbamate (212696-37-2) → 2-bromo-5-(trifluoromethoxy)benzaldehyde (505084-61-7)

Guidance literature:

Multi-step reaction with 2 steps

1.1: BuLi / tetrahydrofuran; hexane / 6 h / -75 °C

1.2: 85 percent / tetrahydrofuran; hexane / 0.75 h / -75 °C

2.1: aq. HBr / 0.25 h / Heating

2.2: 88 percent / aq. NaNO₂; HBr; CuBr / 0.75 h / Heating

With n-butyllithium; hydrogen bromide; In tetrahydrofuran; hexane;

DOI:10.1016/S0022-1139(02)00161-6

upstream raw materials:

tert-butyl N-[2-formyl-4-(trifluoromethoxy)phenyl]carbamate

4-(trifluoromethoxy)aniline

tert-butyl N-(4-trifluoromethoxyphenyl)carbamate

Downstream raw materials:

ethyl 5-(trifluoromethoxy)-1H-indole-2-carboxylate

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