2-Fluoro-3-nitrobenzaldehyde

Base Information

• Chemical Name: 2-Fluoro-3-nitrobenzaldehyde
• CAS No.: 96516-29-9
• Molecular Formula: C7H4FNO3
• Molecular Weight: 169.112
• Hs Code.: 2913000090
• European Community (EC) Number: 810-888-9
• DSSTox Substance ID: DTXSID90440658
• Nikkaji Number: J700.813I
• Wikidata: Q72475170
• Mol file: 96516-29-9.mol

Synonyms:2-FLUORO-3-NITROBENZALDEHYDE;96516-29-9;Benzaldehyde, 2-fluoro-3-nitro-;MFCD08669885;2-fluoro-3-nitro-benzaldehyde;SCHEMBL698799;DTXSID90440658;WLDHPJSICUOHTH-UHFFFAOYSA-N;AKOS006290001;AB46095;CS-W003540;DS-0441;SY025595;AM20050213;FT-0647359;EN300-211255;J-509378;Z1198180704

Chemical Property of 2-Fluoro-3-nitrobenzaldehyde

Chemical Property:

• Vapor Pressure: 0.004mmHg at 25°C
• Boiling Point: 278.767oC at 760 mmHg
• Flash Point: 122.394oC
• PSA: 62.89000
• Density: 1.444g/cm3
• 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:

97% ^*data from raw suppliers

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

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=C(C(=C1)[N+](=O)[O-])F)C=O

Technology Process of 2-Fluoro-3-nitrobenzaldehyde

There total 3 articles about 2-Fluoro-3-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: 82.0%

2-chloro-3-nitrobenzaldehyde (58755-57-0) → 2-fluoro-3-nitrobenzaldehyde (96516-29-9)

Guidance literature:

With potassium fluoride; In N,N-dimethyl-formamide; at 150 ℃; for 4h;

DOI:10.1248/cpb.40.2049

Reference yield:

2-Fluorobenzaldehyde (446-52-6) → 2-fluoro-3-nitrobenzaldehyde (96516-29-9)

Guidance literature:

With trifluorormethanesulfonic acid; tris(trifluoromethanesulfonyloxy)boron; nitric acid; at 20 ℃; for 3h;

DOI:10.1021/jo00127a048

Reference yield:

2-chloro-3-nitrotoluene (3970-40-9) → 2-fluoro-3-nitrobenzaldehyde (96516-29-9)

Guidance literature:

Multi-step reaction with 2 steps

1: 58 percent / CrO₃, Ac₂O, conc. H₂SO₄ / 2 h / 10 °C

2: 82 percent / KF / dimethylformamide / 4 h / 150 °C

With chromium(VI) oxide; potassium fluoride; sulfuric acid; acetic anhydride; In N,N-dimethyl-formamide;

DOI:10.1248/cpb.40.2049

upstream raw materials:

2-chloro-3-nitrobenzaldehyde

2-Fluorobenzaldehyde

2-chloro-3-nitrotoluene

Downstream raw materials:

tert-butyl 4-(3-amino-2-fluorobenzyl)piperazine-1-carboxylate

3-(difluoromethyl)-2-fluoroaniline