4-Benzooxazol-2-yl-benzonitrile

Base Information

• Chemical Name: 4-Benzooxazol-2-yl-benzonitrile
• CAS No.: 838-33-5
• Molecular Formula: C14H8 N2 O
• Molecular Weight: 220.23
• Hs Code.: 2934999090
• DSSTox Substance ID: DTXSID80462662
• Nikkaji Number: J473.535H
• Wikidata: Q82287227
• Mol file: 838-33-5.mol

Synonyms:4-Benzooxazol-2-yl-benzonitrile;838-33-5;4-(1,3-BENZOXAZOL-2-YL)BENZONITRILE;4-(Benzo[d]oxazol-2-yl)benzonitrile;2-(4-Cyanophenyl)benzoxazole;SCHEMBL9680833;DTXSID80462662;AKOS005062731;AC-20988

Chemical Property of 4-Benzooxazol-2-yl-benzonitrile

Chemical Property:

• Vapor Pressure: 1.51E-05mmHg at 25°C
• Melting Point: 207-208 °C
• Refractive Index: 1.679
• Boiling Point: 366°C at 760 mmHg
• PKA: 0.67±0.10(Predicted)
• Flash Point: 175.1°C
• PSA: 49.82000
• Density: 1.3g/cm³
• LogP: 3.36648
• XLogP3: 3.1
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 220.063662883
• Heavy Atom Count: 17
• Complexity: 313

Purity/Quality:

99% ^*data from raw suppliers

4-BENZOOXAZOL-2-YL-BENZONITRILE 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC=C2C(=C1)N=C(O2)C3=CC=C(C=C3)C#N

Technology Process of 4-Benzooxazol-2-yl-benzonitrile

There total 46 articles about 4-Benzooxazol-2-yl-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: 99.0%

benzoxazole (273-53-0,29791-96-6) + p-cyanophenyl methyl sulfide (21382-98-9) → 4-( benzoxazol-2-yl)benzonitrile (838-33-5)

Guidance literature:

With bis(η3-allyl-μ-chloropalladium(II)); sodium t-butanolate; 1,2-bis-(dicyclohexylphosphino)ethane; In N,N-dimethyl-formamide; at 140 ℃; for 24h; Inert atmosphere; Schlenk technique;

DOI:10.1021/acs.orglett.5b00510

Reference yield: 98.0%

4-cyanobenzoic Acid (619-65-8,333406-09-0) + 2-amino-phenol (95-55-6) → 4-( benzoxazol-2-yl)benzonitrile (838-33-5)

Guidance literature:

With poly(ethylene glycol)-bound sulphonic acid; In 1,4-dioxane; chloroform; at 60 - 65 ℃;

Reference yield: 98.0%

4-cyano-N-(2-iodophenyl)benzamide → 4-( benzoxazol-2-yl)benzonitrile (838-33-5)

Guidance literature:

With copper(l) iodide; 1,10-Phenanthroline; caesium carbonate; In 1,2-dimethoxyethane; for 24h; Heating;

DOI:10.1021/jo051927q

upstream raw materials:

4-Cyanobenz-2'-hydroxyanilid

2-amino-phenol

4-cyanobenzaldehyde

4-bromobenzenecarbonitrile

Downstream raw materials:

2-(4-Amidinophenyl)benzoxazolhydrochlorid

2-(4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl)benzo[d]oxazole

4-(2-benzoxazolyl)benzamide

2-(4-Aminomethyl-benzylamino)-phenol

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