3,5-Difluoro-4-formylbenzonitrile

Base Information

• Chemical Name: 3,5-Difluoro-4-formylbenzonitrile
• CAS No.: 467442-15-5
• Molecular Formula: C8H3F2NO
• Molecular Weight: 167.115
• Hs Code.: 2926909090
• European Community (EC) Number: 636-925-7
• DSSTox Substance ID: DTXSID30584843
• Nikkaji Number: J2.064.791D
• Wikidata: Q82476578
• Mol file: 467442-15-5.mol

Synonyms:3,5-Difluoro-4-formylbenzonitrile;467442-15-5;4-Cyano-2,6-difluorobenzaldehyde;3,5-Difluoro-4-formyl-benzonitrile;MFCD08457661;Benzonitrile, 3,5-difluoro-4-formyl-;SCHEMBL603077;DTXSID30584843;GOBXWYWTZCKDBF-UHFFFAOYSA-N;BCP10049;AKOS015890063;AC-3831;AM62006;CS-W000015;3,5-Difluoro-4-formylbenzonitrile, 97%;DS-12572;SY043001;EN300-95559;A900582;Z1255403512

Chemical Property of 3,5-Difluoro-4-formylbenzonitrile

Chemical Property:

• Vapor Pressure: 0.011mmHg at 25°C
• Melting Point: 97-101 °C
• Refractive Index: 1.505
• Boiling Point: 261.91oC at 760 mmHg
• Flash Point: 112.199oC
• PSA: 40.86000
• Density: 1.357 g/cm³
• LogP: 1.64898
• 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: 167.01827004
• Heavy Atom Count: 12
• Complexity: 210

Purity/Quality:

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

3,5-Difluoro-4-formylbenzonitrile ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xn
• Hazard Codes: Xn
• Statements: 20/21/22-36/37/38
• Safety Statements: 26-36/37/39

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of 3,5-Difluoro-4-formylbenzonitrile

There total 2 articles about 3,5-Difluoro-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: 98.0%

3,5-difluoro-4-[(methylsulfinyl)(methylthio)methyl]benzonitrile (433939-87-8) → 3,5-difluoro-4-formylbenzonitrile (467442-15-5)

Guidance literature:

With sulfuric acid; In tetrahydrofuran; at 20 ℃; for 72h;

Reference yield: 82.0%

3,5-difluorobenzonitrile (64248-63-1) + N,N-dimethyl-formamide (68-12-2,33513-42-7) → 3,5-difluoro-4-formylbenzonitrile (467442-15-5)

Guidance literature:

3,5-difluorobenzonitrile; With lithium diisopropyl amide; In tetrahydrofuran; hexane; at -78 ℃; for 1h;

N,N-dimethyl-formamide; In tetrahydrofuran; hexane; at -78 ℃; for 0.75h;

DOI:10.1039/b402515f

Reference yield: 91.32%

3,5-difluoro-4-formylbenzonitrile (467442-15-5) → 4-cyano-2,6-difluorobenzoic acid (181073-82-5)

Guidance literature:

With sodium chlorite; potassium dihydrogenphosphate; aminosulfonic acid; In water; dimethyl sulfoxide; at 20 ℃; for 1h;

upstream raw materials:

3,5-difluorobenzonitrile

N,N-dimethyl-formamide

3,5-difluoro-4-[(methylsulfinyl)(methylthio)methyl]benzonitrile

Downstream raw materials:

3,5-difluoro-4-(2-nitro-ethyl)-benzonitrile

2-[2,6-difluoro-4-(2H-tetrazol-5-yl)-phenyl]-ethylamine

5-[3,5-difluoro-4-(2-nitro-ethyl)-phenyl]-2H-tetrazole

3,5-difluoro-4-(hydroxymethyl)benzonitrile

Refernces

• 1、 -. "HETEROCYCLIC COMPOUNDS AS PROTEIN KINASE INHIBITORS". Paragraph 0413. . Retrieved 2014/06/23.
• 2、 -. "HETEROCYCLIC COMPOUNDS AS PROTEIN KINASE INHIBITORS". Page/Page column 68. . Retrieved 2012/12/13.