2,3,5-Trifluorobenzonitrile

Base Information

• Chemical Name: 2,3,5-Trifluorobenzonitrile
• CAS No.: 241154-09-6
• Molecular Formula: C7H2 F3 N
• Molecular Weight: 157.095
• Hs Code.: 29269090
• European Community (EC) Number: 671-909-3
• DSSTox Substance ID: DTXSID10380325
• Wikidata: Q72510944
• Mol file: 241154-09-6.mol

Synonyms:2,3,5-Trifluorobenzonitrile;241154-09-6;Benzonitrile, 2,3,5-trifluoro-;MFCD00083539;SCHEMBL1996117;DTXSID10380325;MMPKVFQMDMBXSG-UHFFFAOYSA-N;CK2156;AKOS006230008;AM61861;CS-W017979;AS-19065;ethyl2-methyl-1h-imidazole-4-carboxylate;SY025750;A4990;FT-0644093;T2369

Chemical Property of 2,3,5-Trifluorobenzonitrile

Chemical Property:

• Vapor Pressure: 1.45mmHg at 25°C
• Refractive Index: 1.4700
• Boiling Point: 170.7°Cat760mmHg
• Flash Point: 57°C
• PSA: 23.79000
• Density: 1.37g/cm³
• LogP: 1.97558
• XLogP3: 1.9
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 0
• Exact Mass: 157.01393355
• Heavy Atom Count: 11
• Complexity: 185

Purity/Quality:

99% ^*data from raw suppliers

2,3,5-Trifluorobenzonitrile ^*data from reagent suppliers

Safty Information:

• Hazard Codes: T,Xi
• Statements: 20/21/22-36/37/38
• Safety Statements: 26-36/37/39-36-36/37-23-9

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of 2,3,5-Trifluorobenzonitrile

There total 3 articles about 2,3,5-Trifluorobenzonitrile 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%

Pentafluorobenzonitrile (773-82-0) → 2,4,5-trifluorobenzonitrile (98349-22-5) + 2,3,5-Trifluorobenzonitrile (241154-09-6)

Guidance literature:

With water; triethylphosphine; In 1,4-dioxane; at 120 ℃; for 4h; Schlenk technique; Inert atmosphere; Glovebox;

DOI:10.1039/c9nj00721k

Reference yield:

Pentafluorobenzonitrile (773-82-0) → (2,3,5,6-tetrafluorophenyl)methanol (4084-38-2) + 3,5-difluorobenzonitrile (64248-63-1) + 2,3,5,6-tetrafluorobenzonitrile (5216-17-1) + 2,3,5-Trifluorobenzonitrile (241154-09-6)

Guidance literature:

With ammonium hydroxide; zinc; at 20 ℃; for 5.5h; Further byproducts given;

DOI:10.1016/S0022-1139(99)00082-2

Reference yield:

C7HF4N(1-) (16582-93-7) → 2,3,5-Trifluorobenzonitrile (241154-09-6) + 2,3,6,2',3',6'-Hexafluoro-biphenyl-4,4'-dicarbonitrile

Guidance literature:

In N,N-dimethyl-formamide;

upstream raw materials:

C₇HF₄N^(1-)

Pentafluorobenzonitrile

Downstream raw materials:

3,5-difluoro-2-(2-methyl-4-pyrrolidin-1-yl-quinolin-7-ylmethoxy)-benzonitrile

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