3-Fluoro-5-nitrobenzaldehyde

Base Information

• Chemical Name: 3-Fluoro-5-nitrobenzaldehyde
• CAS No.: 108159-96-2
• Molecular Formula: C7H4FNO3
• Molecular Weight: 169.112
• Hs Code.: 2913000090
• European Community (EC) Number: 879-410-4
• DSSTox Substance ID: DTXSID70545670
• Wikidata: Q72475177
• Mol file: 108159-96-2.mol

Synonyms:3-fluoro-5-nitrobenzaldehyde;108159-96-2;MFCD11111000;3-Fluoro-5-nitro-benzaldehyde;Benzaldehyde, 3-fluoro-5-nitro-;5-nitro-3-fluorobenzaldehyde;3-fluoro-5-nitrobenz-aldehyde;SCHEMBL3048927;DTXSID70545670;BNZAUKCPEARMKF-UHFFFAOYSA-N;CL8330;AKOS006306936;AKOS025395616;AB63584;AM82989;CS-W021925;GS-4022;AC-28471;SY034472;EN300-1272917;Z1198314266

Chemical Property of 3-Fluoro-5-nitrobenzaldehyde

Chemical Property:

• Melting Point: 47-49 °C
• Boiling Point: 265oC
• Flash Point: 114oC
• PSA: 62.89000
• Density: 1.443
• LogP: 2.06960
• Storage Temp.: under inert gas (nitrogen or Argon) at 2-8°C
• XLogP3: 1.3
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 169.01752115
• Heavy Atom Count: 12
• Complexity: 192

Purity/Quality:

98%min ^*data from raw suppliers

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

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=C(C=C(C=C1[N+](=O)[O-])F)C=O
• Uses: 3-Fluoro-5-nitrobenzaldehyde is used as a reactant in the design and synthesis of selective activators of cardiac myosin.

Technology Process of 3-Fluoro-5-nitrobenzaldehyde

There total 2 articles about 3-Fluoro-5-nitrobenzaldehyde 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: 15.0%

3-nitro-benzaldehyde (99-61-6) → meta nitrobenzoyl fluoride (77976-08-0) + 3-fluoro-5-nitrobenz-aldehyde (108159-96-2)

Guidance literature:

With fluorine; In acetonitrile; at 0 ℃; Inert atmosphere;

DOI:10.1021/op700194r

Reference yield:

3-fluoro-5-nitrobenzonitrile (110882-60-5) → 3-fluoro-5-nitrobenz-aldehyde (108159-96-2)

Guidance literature:

3-fluoro-5-nitrobenzonitrile; With diisobutylaluminium hydride; In diethyl ether; at 0 ℃;

With acetic acid; In diethyl ether;

Reference yield: 88.0%

3-fluoro-5-nitrobenz-aldehyde (108159-96-2) → 3-fluoro-5-nitrobenzyl alcohol (883987-74-4)

Guidance literature:

With sodium tetrahydroborate; In ethanol; at 20 ℃; for 1h;

DOI:10.1021/acs.orglett.9b01580

upstream raw materials:

3-fluoro-5-nitrobenzonitrile

3-nitro-benzaldehyde

Downstream raw materials:

C₂₂H₁₄FN₃O₂S

C₁₆H₂₂FN₃O₄

C₇H₆FNO

1-(chloromethyl)-3-fluoro-5-nitrobenzene

Refernces

• 1、 Chambers, Richard D.,Sandford, Graham,Trmcic, Jelena,Okazoe, Takashi. "Elemental fluorine. Part 21. (1) direct fluorination of benzaldehyde derivatives". . p. 339 - 344. Retrieved 2013/01/03.
• 2、 -. "CERTAIN CHEMICAL ENTITIES, COMPOSITIONS AND METHODS". Page/Page column 83. . Retrieved 2010/11/27.