3-Isocyanatobenzoyl chloride

Base Information

• Chemical Name: 3-Isocyanatobenzoyl chloride
• CAS No.: 5180-79-0
• Molecular Formula: C8H4 Cl N O2
• Molecular Weight: 181.578
• European Community (EC) Number: 622-316-3
• DSSTox Substance ID: DTXSID10410535
• Nikkaji Number: J1.514.125E
• Mol file: 5180-79-0.mol

Synonyms:3-Isocyanatobenzoyl chloride;5180-79-0;3-Isocyanatobenzoylchloride;SCHEMBL413744;DTXSID10410535;3-Isocyanatobenzoyl chloride, 95%;AKOS015889316;FT-0615926

Chemical Property of 3-Isocyanatobenzoyl chloride

Chemical Property:

• Vapor Pressure: 0.00813mmHg at 25°C
• Refractive Index: n20/D 1.5803(lit.)
• Boiling Point: 267.5°Cat760mmHg
• Flash Point: 107.1°C
• PSA: 46.50000
• Density: 1.28g/cm³
• LogP: 2.03290
• Sensitive.: Moisture Sensitive
• XLogP3: 3.2
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 180.9930561
• Heavy Atom Count: 12
• Complexity: 223

Purity/Quality:

99%, ^*data from raw suppliers

3-Isocyanatobenzoyl chloride 95% ^*data from reagent suppliers

Safty Information:

• Pictogram(s): 2090273
• Hazard Codes: C
• Statements: 20/21/22-34
• Safety Statements: 26-27-36/37/39-45

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=CC(=C1)N=C=O)C(=O)Cl

Technology Process of 3-Isocyanatobenzoyl chloride

There total 2 articles about 3-Isocyanatobenzoyl chloride 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:

phosgene (75-44-5) + 3-aminobenzoic acid hydrochloride (15151-51-6) → 3-isocyanato benzoyl chloride (5180-79-0)

Guidance literature:

With hydrogenchloride; In 1,4-dioxane;

DOI:10.1021/jo01339a030

Reference yield:

→ 3-isocyanato benzoyl chloride (5180-79-0)

Guidance literature:

3-Aminobenzoesaeure, Phosgen, PCl5;

DOI:10.1002/macp.1974.021750712

Reference yield: 40.0%

4-heptafluoroisopropyl-2,6-dimethylaniline (273735-43-6) + 3-isocyanato benzoyl chloride (5180-79-0) + 4-Cyanobenzyl alcohol (874-89-5) → N-(2,6-dimethyl-4-heptafluoroisopropyl)phenyl-3-[(4-cyanobenzyl)oxycarbonylamino]benzamide

Guidance literature:

3-isocyanato benzoyl chloride; 4-Cyanobenzyl alcohol; With tributyl-amine; In diethyl ether; at 2 ℃; for 2.08333h;

4-heptafluoroisopropyl-2,6-dimethylaniline; In diethyl ether; at 20 ℃; for 8h;

upstream raw materials:

phosgene

3-aminobenzoic acid hydrochloride

Downstream raw materials:

3-(ethoxycarbonylamino)benzoic acid

ethyl 3-[(ethoxycarbonyl)amino]benzoate

3-Ethoxycarbonylamino-benzanilid