2,3-Difluorobenzonitrile

Base Information

• Chemical Name: 2,3-Difluorobenzonitrile
• CAS No.: 21524-39-0
• Molecular Formula: C7H3F2N
• Molecular Weight: 139.104
• Hs Code.: 29269090
• European Community (EC) Number: 244-418-3
• DSSTox Substance ID: DTXSID40175862
• Nikkaji Number: J149.702B
• Wikidata: Q72462537
• Mol file: 21524-39-0.mol

Synonyms:2,3-difluorobenzonitrile

Chemical Property of 2,3-Difluorobenzonitrile

Chemical Property:

• Appearance/Colour: colorless to light yellow liquid
• Vapor Pressure: 1.71E-05mmHg at 25°C
• Refractive Index: n20/D 1.4882(lit.)
• Boiling Point: 181.5 °C at 760 mmHg
• Flash Point: 75 °C
• PSA: 23.79000
• Density: 1.26 g/cm³
• LogP: 1.83648
• Storage Temp.: Sealed in dry,Room Temperature
• XLogP3: 1.8
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 139.02335542
• Heavy Atom Count: 10
• Complexity: 160

Purity/Quality:

98% ^*data from raw suppliers

2,3-Difluorobenzonitrile ^*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: 26-36/37/39-36/37

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=C(C(=C1)F)F)C#N
• Uses: 2,3-Difluorobenzonitrile has been used in the preparation of difluorophenyl-1,2,3,5-dithiadiazolyl and cyanophenoxazines.

Technology Process of 2,3-Difluorobenzonitrile

There total 7 articles about 2,3-Difluorobenzonitrile 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: 87.0%

(2,3-difluorophenyl)boronic acid (121219-16-7) + 5-bromo-3-thiocyanatoindole → 2,3-difluorobenzonitrile (21524-39-0)

Guidance literature:

With N,N,N-trimethyl-2-(sulfooxy)ethanaminium palladium(II) chloride; sodium carbonate; In tetrahydrofuran; 5,5-dimethyl-1,3-cyclohexadiene; water; for 2h;

DOI:10.1080/17415993.2018.1469632

Reference yield: 86.0%

N-ethyl-4-thiocyanatobenzenamine (33192-09-5) + (2,3-difluorophenyl)boronic acid (121219-16-7) → 2,3-difluorobenzonitrile (21524-39-0)

Guidance literature:

With N,N,N-trimethyl-2-(sulfooxy)ethanaminium palladium(II) chloride; sodium carbonate; In tetrahydrofuran; 5,5-dimethyl-1,3-cyclohexadiene; water; for 2h;

DOI:10.1080/17415993.2018.1469632

Reference yield: 41.0%

→ 2,3-difluorobenzonitrile (21524-39-0)

Guidance literature:

upstream raw materials:

N-ethyl-4-thiocyanatobenzenamine

(2,3-difluorophenyl)boronic acid

ortho-difluorobenzene

2,3-difluorobenzaldehyde

Downstream raw materials:

3-fluoro-2-hydroxybenzonitrile

3-fluoro-2-(1H-1,2,3-triazol-1-yl)benzonitrile

3-fluoro-2-(2H-1,2,3-triazol-2-yl)benzonitrile

ethyl 2,3-difluorobenzenecarboxyimidate hydrochloride

Refernces

• 1、 -. "PYRIDINONE DERIVATIVES AS SELECTIVE CYTOTOXIC AGENTS AGAINST HIV INFECTED CELLS". . . Retrieved 2020/12/07.
• 2、 Vaghasiya, Beena K.,Satasia, Shailesh P.,Thummar, Rahul P.,Kamani, Ronak D.,Avalani, Jemin R.,Sapariya, Nirav H.,Raval, Dipak K.. "Oxidative cyanide-free cyanation on arylboronic acid derivatives using aryl/heteroaryl thiocyanate using novel IL-PdCl4 catalyst under mild condition". . p. 507 - 515. Retrieved 2018/05/15.