2-Fluoro-4-formylbenzonitrile

Base Information

• Chemical Name: 2-Fluoro-4-formylbenzonitrile
• CAS No.: 101048-76-4
• Molecular Formula: C8H4 F N O
• Molecular Weight: 149.124
• Hs Code.: 2926909090
• European Community (EC) Number: 634-440-5
• DSSTox Substance ID: DTXSID10458977
• Nikkaji Number: J1.593.479D
• Wikidata: Q82282558
• Mol file: 101048-76-4.mol

Synonyms:2-Fluoro-4-formylbenzonitrile;101048-76-4;4-Cyano-3-fluorobenzaldehyde;2-fluoro-4-formyl-benzonitrile;3-Fluoro-4-Cyanobenzaldehyde;2-Fluoro-4-formylbenzenecarbonitrile;BENZONITRILE, 2-FLUORO-4-FORMYL-;MFCD06738989;SCHEMBL923510;DTXSID10458977;MYUPCEIJNBAAFL-UHFFFAOYSA-N;4-Cyano-3-fluorobenzaldehyde, 96%;CL8921;AKOS005072204;AB28328;AM84211;DB-0608;AC-28645;SY026547;CS-0034821;F1112;FT-0651250;A19520;EN300-248508;J-509398;Z1255446726

Chemical Property of 2-Fluoro-4-formylbenzonitrile

Chemical Property:

• Vapor Pressure: 0.0048mmHg at 25°C
• Melting Point: 80-84 °C(lit.)
• Refractive Index: 1.527
• Boiling Point: 276.4°Cat760mmHg
• Flash Point: 121°C
• PSA: 40.86000
• Density: 1.25g/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:

≥99.0% ^*data from raw suppliers

2-Fluoro-4-formylbenzonitrile ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xn,T,Xi
• Hazard Codes: Xn,T,Xi
• Statements: 20/21/22-36/37/38
• Safety Statements: 26-36

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=C(C=C1C=O)F)C#N

Technology Process of 2-Fluoro-4-formylbenzonitrile

There total 13 articles about 2-Fluoro-4-formylbenzonitrile 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: 90.0%

2-fluoro-4-(hydroxymethyl)benzonitrile (222978-02-1) → 4-cyano-3-fluorobenzaldehyde (101048-76-4)

Guidance literature:

With sulfur trioxide pyridine complex; dimethyl sulfoxide; triethylamine; In dichloromethane; at 5 - 20 ℃; for 2h;

DOI:10.1021/jm020587n

Reference yield: 77.0%

α,α-dibromo-4-cyano-3-fluorotoluene (440105-58-8) → 4-cyano-3-fluorobenzaldehyde (101048-76-4)

Guidance literature:

With silver nitrate; In ethanol; for 3h; Heating;

DOI:10.1021/jm010531d

Reference yield: 74.0%

4-cyano-3-fluorobenzylbromide (222978-03-2) → 4-cyano-3-fluorobenzaldehyde (101048-76-4)

Guidance literature:

With trimethylamine-N-oxide; In dichloromethane; dimethyl sulfoxide; at 0 ℃; for 5h;

DOI:10.1039/b402515f

upstream raw materials:

4-bromo-3-fluorotoluene

dicyanozinc

α,α-dibromo-4-cyano-3-fluorotoluene

2-fluoro-4-(hydroxymethyl)benzonitrile

Downstream raw materials:

2-Fluoro-4-[hydroxy-(3-methyl-3H-imidazol-4-yl)-methyl]-benzonitrile

2-fluoro-4-(1-methyl-1H-imidazole-5-carbonyl)benzonitrile

2-fluoro-4-[amino-(1-methyl-1H-imidazol-5-yl)methyl]benzonitrile

acetic acid (4-cyano-3-fluorophenyl)(3-methyl-3H-imidazol-4-yl)methyl ester

Refernces

• 1、 -. "COMPOUNDS AND COMPOSITIONS FOR USE IN TREATING SKIN DISORDERS". Paragraph 0592; 0656; 0659-0660. . Retrieved 2021/08/06.
• 2、 -. "Sphingosine-1-phosphate receptor modulator and application thereof". Paragraph 0077; 0079; 0080. . Retrieved 2018/04/21.