4-Chloro-2-fluorobenzonitrile

Base Information

• Chemical Name: 4-Chloro-2-fluorobenzonitrile
• CAS No.: 57381-51-8
• Molecular Formula: C7H3ClFN
• Molecular Weight: 155.559
• Hs Code.: 29269090
• European Community (EC) Number: 260-712-4
• DSSTox Substance ID: DTXSID80205975
• Nikkaji Number: J331.593B
• Wikidata: Q72450589
• Mol file: 57381-51-8.mol

Synonyms:4-Chloro-2-fluorobenzonitrile;57381-51-8;2-fluoro-4-chlorobenzonitrile;Benzonitrile, 4-chloro-2-fluoro-;MFCD00143284;EINECS 260-712-4;4-chloro-2-fluoro-benzonitrile;SCHEMBL496891;DTXSID80205975;CK2140;AKOS005063889;AC-4046;CS-W016250;DS-1189;PS-8860;BP-21237;SY007688;AM20060806;C2121;FT-0618018;EN300-67637;W-105470;Z57900352

Chemical Property of 4-Chloro-2-fluorobenzonitrile

Chemical Property:

• Appearance/Colour: white to off-white crystalline powder
• Vapor Pressure: 0.226mmHg at 25°C
• Melting Point: 58-61 °C
• Refractive Index: 1.536
• Boiling Point: 207.337 °C at 760 mmHg
• Flash Point: 79.195 °C
• PSA: 23.79000
• Density: 1.339 g/cm³
• LogP: 2.35078
• Storage Temp.: Sealed in dry,Room Temperature
• Solubility.: soluble in Methanol
• Water Solubility.: insoluble
• XLogP3: 2.4
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 154.9938050
• Heavy Atom Count: 10
• Complexity: 162

Purity/Quality:

98% ^*data from raw suppliers

4-Chloro-2-fluorobenzonitrile ^*data from reagent suppliers

Safty Information:

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

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=C(C=C1Cl)F)C#N

Technology Process of 4-Chloro-2-fluorobenzonitrile

There total 4 articles about 4-Chloro-2-fluorobenzonitrile 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:

4-chloro-2-nitrobenzonitrile (34662-32-3) → 4-chloro-2-fluorobenzonitrile (57381-51-8)

Guidance literature:

With potassium fluoride; tetraphenylphosphonium bromide; In dimethyl sulfoxide; at 130 ℃; for 0.5h;

DOI:10.1016/S0022-1139(00)80394-2

Reference yield:

4-chloro-2-fluorobenzoic acid (446-30-0) → 4-chloro-2-fluorobenzonitrile (57381-51-8)

Guidance literature:

With hydroxylamine; phosphorus tribromide; Yield given. Multistep reaction; toluene;

DOI:10.1021/jo00303a011

Reference yield:

2-fluoro-4-chloroaniline (57946-56-2) + potassium cyanide (151-50-8) → 4-chloro-2-fluorobenzonitrile (57381-51-8)

Guidance literature:

With hydrogenchloride; copper(l) chloride; sodium nitrite; Yield given. Multistep reaction; 1) H₂O, 0 - 5 degC, 20 min., 2) toluene, pH 6.5 (adding Na₂CO₃), a) 0 degC, 30 min, b) r.t, 12 h;

upstream raw materials:

4-chloro-2-nitrobenzonitrile

2-fluoro-4-chloroaniline

potassium cyanide

4-chloro-2-fluorobenzoic acid

Downstream raw materials:

4-Chloro-2-[cyano-(4-fluoro-phenyl)-methyl]-benzonitrile

7-chloro-2,4-diaminoquinazoline

3-Amino-6-chloro-1-cyano-1-(4-fluoro-phenyl)-1H-indene-2-carboxylic acid methyl ester

C₁₂H₇Cl₂N₃