Phenyl isocyanide

Base Information

• Chemical Name: Phenyl isocyanide
• CAS No.: 931-54-4
• Molecular Formula: C₇H₅N
• Molecular Weight: 103.123
• European Community (EC) Number: 213-239-2
• DSSTox Substance ID: DTXSID50239267
• Nikkaji Number: J1.299.337D,J7.178A
• Wikidata: Q27110030
• Metabolomics Workbench ID: 54062
• Mol file: 931-54-4.mol

Synonyms:phenylisocyanide

Chemical Property of Phenyl isocyanide

Chemical Property:

• Refractive Index: 1.6760 (estimate)
• Boiling Point: 183.35°C (rough estimate)
• PSA: 0.00000
• Density: 1.0248 (rough estimate)
• LogP: 1.46810
• XLogP3: 1.6
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 0
• Exact Mass: 103.042199164
• Heavy Atom Count: 8
• Complexity: 103

Purity/Quality:

99% ^*data from raw suppliers

Isocyanobenzene ^*data from reagent suppliers

Safty Information:

• Statements: 20/21/22
• Safety Statements: 26-36/37/39

MSDS Files:

SDS file from LookChem

Useful:

• Chemical Classes: Nitrogen Compounds -> Other Nitrogen Compounds
• Canonical SMILES: [C-]#[N+]C1=CC=CC=C1

Technology Process of Phenyl isocyanide

There total 129 articles about Phenyl isocyanide 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: 48.0%

monophenylthiourea (103-85-5) → phenyl isocyanate (1197040-29-1,931-54-4) + phenyl carbamate (64-10-8)

Guidance literature:

With cetyl-trimethylammonium dichromate; chemoselective reaction; Microwave irradiation;

DOI:10.1080/00397910903398684

Reference yield: 21.0%

tributylstannylethynylbenzene (3757-88-8) + phenylcarbonimidic dichloride (622-44-6) → phenyl isocyanate (1197040-29-1,931-54-4) + 1,4-diphenyl-1,3-butadiyne (886-66-8) + Phenyl-(3-phenyl-1-phenylethynyl-prop-2-ynylidene)-amine (122016-23-3)

Guidance literature:

bis-triphenylphosphine-palladium(II) chloride; In benzene; at 70 ℃; for 5h;

DOI:10.1016/S0040-4039(00)82873-7

Reference yield: 12.5%

chloroform (67-66-3,8013-54-5) + aniline (62-53-3) → dichloromethane (75-09-2) + phenyl isocyanate (1197040-29-1,931-54-4) + Azobenzene (1227476-15-4) + N-phenylphenylene-1,4-diamine (101-54-2) + N-phenyl-1,2-benzenediamine (534-85-0) + 1,1,2,2-tetrachloroethane (79-34-5)

Guidance literature:

at 15 ℃; for 24h; Product distribution; Mechanism; Irradiation;

upstream raw materials:

pyridine

(E)-benzil monooxime

benzenesulfonyl chloride

α-picoline

Downstream raw materials:

5-anilinomethylenebarbituric acid

2-oxo-N,N'-diphenyl-malonodiimidoyl chloride

N-phenyl-2,2-dichloroacetamide

5-phenylaminomethylenepyrimidine-2,4,6(1H,3H,5H)-trione