2-Cyano-4-fluorobenzaldehyde

Base Information

• Chemical Name: 2-Cyano-4-fluorobenzaldehyde
• CAS No.: 77532-90-2
• Molecular Formula: C8H4FNO
• Molecular Weight: 149.124
• Hs Code.: 2926909090
• DSSTox Substance ID: DTXSID90604778
• Wikidata: Q72458199
• Mol file: 77532-90-2.mol

Synonyms:2-Cyano-4-fluorobenzaldehyde;77532-90-2;5-fluoro-2-formylbenzonitrile;MFCD08275455;5-fluoro-2-formyl-benzonitrile;SCHEMBL1605954;DTXSID90604778;BCALQXIOWJBFIQ-UHFFFAOYSA-N;CL8273;AKOS006281425;AM84036;MB06069;PS-8930;2-cyano-4-fluorobenzaldehyde, AldrichCPR;SY015356;DB-011008;A9814;CS-0045055;J-509193

Chemical Property of 2-Cyano-4-fluorobenzaldehyde

Chemical Property:

• Vapor Pressure: 0.00266mmHg at 25°C
• Melting Point: 120-122 °C
• Refractive Index: 1.527
• Boiling Point: 286.3 °C at 760 mmHg
• Flash Point: 126.9 °C
• PSA: 40.86000
• Density: 1.25 g/cm³
• LogP: 1.50988
• Storage Temp.: under inert gas (nitrogen or Argon) at 2-8°C
• XLogP3: 1.2
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 149.027691913
• Heavy Atom Count: 11
• Complexity: 196

Purity/Quality:

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

2-Cyano-4-fluorobenzaldehyde ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=C(C=C1F)C#N)C=O

Technology Process of 2-Cyano-4-fluorobenzaldehyde

There total 2 articles about 2-Cyano-4-fluorobenzaldehyde 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: 91.0%

2-(dibromomethyl)-5-fluorobenzonitrile (77532-85-5) → 5-fluoro-2-formylbenzonitrile (77532-90-2)

Guidance literature:

With water; silver nitrate; In acetonitrile; for 0.333333h; Reflux;

DOI:10.1021/jo801219j

Reference yield: 50.0%

→ 5-fluoro-2-formylbenzonitrile (77532-90-2)

Guidance literature:

With water; for 24h; Reflux;

Reference yield: 99.0%

5-fluoro-2-formylbenzonitrile (77532-90-2) + 4-fluoro-1,2-phenylenediamine (367-31-7) → C15H9F2N3

Guidance literature:

With C₂₃H₃BF₁₆N₂O; In toluene; at 25 ℃; for 3h; Green chemistry;

upstream raw materials:

2-(dibromomethyl)-5-fluorobenzonitrile

Downstream raw materials:

2-(2,2-dibromovinyl)-5-fluorobenzonitrile

(Z)-6-fluoro-3-(3-phenylprop-2-ynylidene)isoindolin-1-one

Refernces

• 1、 -. "Benzotetrazole derivatives and preparation thereof, pharmaceutical compositions containing benzotetrazole derivatives and application of benzotetrazole derivatives". Paragraph 0110-0112; 0123-0125. . Retrieved 2020/11/26.