Benzoyl isocyanate

Base Information

• Chemical Name: Benzoyl isocyanate
• CAS No.: 4461-33-0
• Molecular Formula: C8H5NO2
• Molecular Weight: 147.133
• Hs Code.: 29291000
• European Community (EC) Number: 224-717-5
• NSC Number: 246191
• UNII: RW47ZKR2X7
• DSSTox Substance ID: DTXSID90196249
• Nikkaji Number: J80.842C
• Mol file: 4461-33-0.mol

Synonyms:Benzoicacid, anhydride with HNCO (6CI,7CI);Benzoic acid, anhydride with isocyanicacid (8CI);Isocyanic acid, anhydride with benzoic acid;NSC 246191;

Chemical Property of Benzoyl isocyanate

Chemical Property:

• Appearance/Colour: clear colourless liquid
• Vapor Pressure: 0.335mmHg at 25°C
• Melting Point: 25.9°C
• Refractive Index: n20/D 1.5514(lit.)
• Boiling Point: 199.8 °C at 760 mmHg
• Flash Point: 72.2 °C
• PSA: 46.50000
• Density: 1.11 g/cm³
• LogP: 1.16260
• Storage Temp.: -20°C
• Sensitive.: Moisture Sensitive
• XLogP3: 2.6
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 147.032028402
• Heavy Atom Count: 11
• Complexity: 188

Purity/Quality:

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

Benzoyl Isocyanate ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xn
• Hazard Codes: Xn
• Statements: 20/21/22-36/37/38
• Safety Statements: 26-27-28-36/37/39

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: C1=CC=C(C=C1)C(=O)N=C=O
• Uses: Benzoyl isocyanate was used as a capping reagent for low-reactivity hydroxy groups in the solid-phase-supported oligosaccharide synthesis.

Technology Process of Benzoyl isocyanate

There total 30 articles about Benzoyl isocyanate 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: 92.8%

sodium isocyanate (917-61-3) + benzoyl chloride (98-88-4) → benzoyl isocyanate (4461-33-0)

Guidance literature:

With toluene-4-sulfonic acid; zinc(II) chloride; In diethylene glycol dimethyl ether; at 40 - 60 ℃; for 6.5h;

Reference yield: 89.89%

bis(trichloromethyl) carbonate (32315-10-9) + benzamide (55-21-0,27208-38-4) → benzoyl isocyanate (4461-33-0)

Guidance literature:

In ethyl acetate; at -5 - 80 ℃; for 2.5h; Temperature; Solvent;

Reference yield: 60.0%

oxalyl dichloride (79-37-8) + N-trimethylsilylbenzamide (1011-57-0) → benzoyl isocyanate (4461-33-0)

Guidance literature:

upstream raw materials:

tetraisocyanatosilane

benzoyl chloride

silver cyanate

oxalyl dichloride

Downstream raw materials:

2-phenyl-2-oxazolin-4-one

N,N'-dibenzoylurea

2,6-diphenyl-[1,3,5]oxadiazin-4-one

N-phenyl-N'-benzoylurea

Refernces

• 1、 -. "Doramectin structural derivative and synthesis method thereof". Paragraph 0047; 0052. . Retrieved 2020/03/03.
• 2、 Grooms, Gregory M.,Hernandez, Anolan Garcia,Khan, Shahbaz M.,Li, Kun,Stec, Jozef,Witola, William H.. "Novel acyl carbamates and acyl / diacyl ureas show in vitro efficacy against Toxoplasma gondii and Cryptosporidium parvum". . p. 80 - 90. Retrieved 2020/10/07.