2,4-Difluoro-5-nitrobenzonitrile

Base Information

• Chemical Name: 2,4-Difluoro-5-nitrobenzonitrile
• CAS No.: 67152-20-9
• Molecular Formula: C7H2F2N2O2
• Molecular Weight: 184.102
• Hs Code.: 2926909090
• European Community (EC) Number: 964-642-1
• DSSTox Substance ID: DTXSID60473731
• Wikidata: Q72463550
• Mol file: 67152-20-9.mol

Synonyms:2,4-Difluoro-5-nitrobenzonitrile;67152-20-9;Benzonitrile, 2,4-difluoro-5-nitro-;MFCD07772030;2,4-Difluoro-5-ntirobenzonitrile;2,4-difluoro-5-nitro-benzonitrile;SCHEMBL57107;DTXSID60473731;MREZSSGRNNMUKZ-UHFFFAOYSA-N;2,4-Difluoro-5-Cyanonitrobenzene;AKOS015890238;AM61608;CS-W003416;DS-2279;PB47971;SY023675;A1770;FT-0654276;EN300-345880;J-507205

Chemical Property of 2,4-Difluoro-5-nitrobenzonitrile

Chemical Property:

• Vapor Pressure: 0.00642mmHg at 25°C
• Refractive Index: 1.529
• Boiling Point: 271.5 °C at 760 mmHg
• Flash Point: 118 °C
• PSA: 69.61000
• Density: 1.51 g/cm³
• LogP: 2.26788
• Storage Temp.: Sealed in dry,Room Temperature
• XLogP3: 1.7
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 0
• Exact Mass: 184.00843363
• Heavy Atom Count: 13
• Complexity: 257

Purity/Quality:

99% ^*data from raw suppliers

2,4-Difluoro-5-nitrobenzonitrile ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=C(C(=CC(=C1[N+](=O)[O-])F)F)C#N
• Uses: 2,4-Difluoro-5-nitrobenzonitrile is used in the synthesis of potent and selective tankyrase inhbitors used in the inhibition of tumorigenesis.

Technology Process of 2,4-Difluoro-5-nitrobenzonitrile

There total 6 articles about 2,4-Difluoro-5-nitrobenzonitrile 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: 95.0%

2,4-difluorobenzonitrile (3939-09-1,103496-86-2) → 2,4-difluoro-5-nitrobenzonitrile (67152-20-9)

Guidance literature:

With potassium nitrite; sulfuric acid; at 0 ℃; for 4h;

Reference yield: 86.2%

2-fluoro-4-chloro-5-nitrobenzonitrile (1242269-80-2) → 2,4-difluoro-5-nitrobenzonitrile (67152-20-9)

Guidance literature:

With potassium fluoride; 18-crown-6 ether; In neat (no solvent); at 70 - 85 ℃; Catalytic behavior;

Reference yield:

2,4-difluorobenzonitrile (3939-09-1,103496-86-2) → 2,4-difluoro-5-nitrobenzonitrile (67152-20-9) + 2-fluoro-4,5-diaminobenzonitrile (226701-59-3)

Guidance literature:

With sulfuric acid; potassium nitrate;

upstream raw materials:

2,4-difluorobenzonitrile

2,4-difluoro-benzoic acid

2,4-difluorobenzoyl chloride

2,4-difluorobenzamide

Downstream raw materials:

5-amino-2,4-difluorobenzonitrile

4-(5-cyclopropyl-1H-pyrazol-3-ylamino)-2-fluoro-5-nitrobenzonitrile

4-amino-2-fluoro-5-nitrobenzonitrile

4,6-difluoro-isophthalonitrile

Refernces

• 1、 -. "A 4, 6 - double-halogenated isophthalonitrile preparation method (by machine translation)". Paragraph 0106; 0107; 0138; 0139. . Retrieved 2017/07/21.
• 2、 -. "CHEMICAL COMPOUNDS". Page/Page column 40. . Retrieved 2008/06/13.