4-(Trichloromethyl)benzonitrile

Base Information

• Chemical Name: 4-(Trichloromethyl)benzonitrile
• CAS No.: 2179-45-5
• Molecular Formula: C8H4Cl3N
• Molecular Weight: 220.485
• Hs Code.: 2926909090
• European Community (EC) Number: 862-243-6
• NSC Number: 142538
• DSSTox Substance ID: DTXSID00301347
• Nikkaji Number: J657.283I
• Wikidata: Q82045122
• Mol file: 2179-45-5.mol

Synonyms:4-(trichloromethyl)benzonitrile;2179-45-5;4-TRICHLOROMETHYLBENZONITRILE;Benzonitrile,4-(trichloromethyl)-;NSC142538;p-cyanobenzotrichloride;SCHEMBL10524054;DTXSID00301347;KHBCTNHFESKSDC-UHFFFAOYSA-N;CAA17945;MFCD00087875;NSC-142538;FT-0619538;EN300-208951

Chemical Property of 4-(Trichloromethyl)benzonitrile

Chemical Property:

• Vapor Pressure: 0.00089mmHg at 25°C
• Melting Point: 40-41 °C
• Refractive Index: 1.58
• Boiling Point: 304.1 °C at 760 mmHg
• Flash Point: 129.3 °C
• PSA: 23.79000
• Density: 1.45 g/cm³
• LogP: 3.38498
• XLogP3: 3.3
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 0
• Exact Mass: 218.940932
• Heavy Atom Count: 12
• Complexity: 192

Purity/Quality:

99% ^*data from raw suppliers

4-(Trichloromethyl)benzonitrile ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=CC=C1C#N)C(Cl)(Cl)Cl
• Uses: 4-(Trichloromethyl)benzonitrile, is a building block used in various chemical syntheis such as in preparation of Betrixaban (B329500), a novel anticoagulant, and an oral direct inhibitor of factor Xa (FXa) for use in the prevention of venous thromboembolism (VTE).

Technology Process of 4-(Trichloromethyl)benzonitrile

There total 3 articles about 4-(Trichloromethyl)benzonitrile 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: 100.0%

dichlorine monoxide + para-methylbenzonitrile (104-85-8) → p-cyanobenzo trichloride (2179-45-5)

Guidance literature:

In tetrachloromethane;

Reference yield: 99.0%

para-methylbenzonitrile (104-85-8) → p-cyanobenzo trichloride (2179-45-5)

Guidance literature:

With hypochlorous anhydride; In tetrachloromethane; at 25 ℃;

DOI:10.1021/ja00381a032

Reference yield:

→ p-cyanobenzo trichloride (2179-45-5)

Guidance literature:

Benzylverb., Cl2;

upstream raw materials:

para-methylbenzonitrile

Downstream raw materials:

4-cyanobenzoyl chlorIde

4,4'-(1,1,2,2-tetrachloroethane-1,2-diyl)bis(benzonitrile)

Refernces

• 1、 -. "α-Chlorination process". . . Retrieved 2008/06/13.