Phenyl cyanate

Base Information

• Chemical Name: Phenyl cyanate
• CAS No.: 1122-85-6
• Molecular Formula: C7H5 N O
• Molecular Weight: 119.123
• Hs Code.: 2929909090
• European Community (EC) Number: 214-364-5
• UNII: 9DU54RB472
• DSSTox Substance ID: DTXSID10149954
• Nikkaji Number: J31.973B
• Wikidata: Q2085533
• Metabolomics Workbench ID: 56066
• Mol file: 1122-85-6.mol

Synonyms:Phenyl cyanate;1122-85-6;Cyanic acid, phenyl ester;Phenylcyanate;1-CYANATOBENZENE;Phenylcyanat;cyanato-benzene;PhOCN;9DU54RB472;EINECS 214-364-5;MFCD04973644;Phenyl Cyanate (Stabilized with PPE);Cyanic Acid Phenyl Ester;Cyanatobenzene;BENZENE,CYANATO;SCHEMBL100094;UNII-9DU54RB472;CHEBI:38903;AMY9173;DTXSID10149954;BCP33715;AB8955;AKOS006292155;CS-W013584;AS-44932;SY139763;FT-0653940;EN300-111415;J-802268;Q2085533;Z1198165353

Chemical Property of Phenyl cyanate

Chemical Property:

• Vapor Pressure: 1.68mmHg at 25°C
• Melting Point: 45-50°C
• Boiling Point: 167.7°C at 760 mmHg
• Flash Point: 62.7°C
• PSA: 33.02000
• Density: 1.115g/cm³
• LogP: 1.54648
• Storage Temp.: -20°C Freezer
• XLogP3: 2.2
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 119.037113783
• Heavy Atom Count: 9
• Complexity: 118

Purity/Quality:

98%,99%, ^*data from raw suppliers

PhenylCyanate(StabilizedwithPPE) ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xn
• Hazard Codes: Xn
• Statements: 40-42/43
• Safety Statements: 23-36/37-45

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC=C(C=C1)OC#N

Technology Process of Phenyl cyanate

There total 11 articles about Phenyl cyanate 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%

bromocyane (506-68-3) + phenol (108-95-2,27073-41-2) → phenyl cyanate (1122-85-6)

Guidance literature:

With triethylamine; In diethyl ether; at -10 ℃; for 1h;

DOI:10.1021/ja050103n

Reference yield: 96.0%

2-thioxo-benzooxazole-3-carboximidic acid phenyl ester (70989-49-0) → benzo[d]oxazole-2-(3H)-thione (2382-96-9) + phenyl cyanate (1122-85-6)

Guidance literature:

In xylene; for 4h; Yields of byproduct given; Heating;

Reference yield: 82.0%

→ Methanesulfonamide, N-[1'-(6-cyano-1,2,3,4-tetrahydro-2-naphthalenyl)-3,4-dihydro-4-oxospiro[2H-1-benzopyran-2,4'-piperidin]-6-yl]-, monohydrochloride (164340-11-8) + phenyl cyanate (1122-85-6)

Guidance literature:

upstream raw materials:

2-thioxo-benzooxazole-3-carboximidic acid phenyl ester

2,2-dimethyl-1,3-dioxane-4,5,6-trione O-phenyloxime

bromocyane

phenol

Downstream raw materials:

2-amino-5-(pyridin-4-yl)-1,3,4-oxadiazole

6-methyl-2-phenoxy-[1,3]oxazin-4-one

1-Cyclohexy-2,4-diphenyl-1-phenylcarbimidoyl-semicarbazid

1-Cyano-1-ethyl-2-phenyl-isoharnstoff

Refernces

• 1、 Noroozi Pesyan, Nader,Kashani, Elmira,Ghorbanzadeh, Kamaleh,Notash, Behrouz. "Attempt to Synthesize Hindered 2,4,6-Tri-Aryloxy-s-Triazines: Bis(2,4-di-tert-Butylphenyl) Carbonate – Crystal Structure". . p. 554 - 560. Retrieved 2018.
• 2、 Murray, Rex E.,Zweifel, George. "Preparation of Phenyl Cyanate and Its Utilization for the Synthesis of α,β-Unsaturated Nitriles". . p. 150 - 151. Retrieved 1980.
• 3、 Huard, Kim,Ahn, Kay,Amor, Paul,Beebe, David A.,Borzilleri, Kris A.,Chrunyk, Boris A.,Coffey, Steven B.,Cong, Yang,Conn, Edward L.,Culp, Jeffrey S.,Dowling, Matthew S.,Gorgoglione, Matthew F.,Gutierrez, Jemy A.,Knafels, John D.,Lachapelle, Erik A.,Pandit, Jayvardhan,Parris, Kevin D.,Perez, Sylvie,Pfefferkorn, Jeffrey A.,Price, David A.,Raymer, Brian,Ross, Trenton T.,Shavnya, Andre,Smith, Aaron C.,Subashi, Timothy A.,Tesz, Gregory J.,Thuma, Benjamin A.,Tu, Meihua,Weaver, John D.,Weng, Yan,Withka, Jane M.,Xing, Gang,Magee, Thomas V.. "Discovery of Fragment-Derived Small Molecules for in Vivo Inhibition of Ketohexokinase (KHK)". . p. 7835 - 7849. Retrieved 2017.