5-CHLORO-2-METHYLPHENYL ISOCYANATE

Base Information

• Chemical Name: 5-CHLORO-2-METHYLPHENYL ISOCYANATE
• CAS No.: 40411-27-6
• Molecular Formula: C8H6ClNO
• Molecular Weight: 167.595
• Hs Code.: 29291090
• European Community (EC) Number: 626-018-4
• DSSTox Substance ID: DTXSID00377805
• Nikkaji Number: J267.301K
• Mol file: 40411-27-6.mol

Synonyms:Isocyanicacid, 5-chloro-o-tolyl ester (7CI);2-Methyl-5-chlorophenyl isocyanate;4-Chloro-2-isocyanato-1-methylbenzene;

Chemical Property of 5-CHLORO-2-METHYLPHENYL ISOCYANATE

Chemical Property:

• Appearance/Colour: liquid
• Vapor Pressure: 0.0324mmHg at 25°C
• Refractive Index: n20/D 1.556(lit.)
• Boiling Point: 243.266 °C at 760 mmHg
• Flash Point: 91.703 °C
• PSA: 29.43000
• Density: 1.171 g/cm³
• LogP: 2.61570
• Storage Temp.: Store at 2-8
• Sensitive.: Moisture Sensitive
• XLogP3: 3.7
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 167.0137915
• Heavy Atom Count: 11
• Complexity: 177

Purity/Quality:

99% ^*data from raw suppliers

5-Chloro-2-methylphenyl isocyanate ^*data from reagent suppliers

Safty Information:

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

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=C(C=C(C=C1)Cl)N=C=O
• Uses: 5-Chloro-2-methylphenyl isocyanate may be used in the synthesis of:N-(5-chloro-2-methyphenyl)-N′-(1-methylethyl)-thioureaN-(5-chloro-2-methyphenyl)-N′-(1-methylethyl)-urea5-chloro-2-methylphenylcarbamoylated cyclodextrin (CD) chiral stationary phase (CSP)

Technology Process of 5-CHLORO-2-METHYLPHENYL ISOCYANATE

There total 2 articles about 5-CHLORO-2-METHYLPHENYL 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:

bis(trichloromethyl) carbonate (32315-10-9) + 5-chloro-2-methyl-benzenamine (95-79-4) → 4-chloro-2-isocyanato-1-methylbenzene (40411-27-6)

Guidance literature:

With N-ethyl-N,N-diisopropylamine; In dichloromethane; at -5 - 0 ℃; for 2h; Inert atmosphere;

Reference yield:

→ 4-chloro-2-isocyanato-1-methylbenzene (40411-27-6)

Guidance literature:

5-Chlor-2-methyl-anilin, Phosgen in Toluol (ges. Lsg), Einleiten v. Phosgen, (Siedetemp.; 5h);

Reference yield: 92.0%

4-chloro-2-isocyanato-1-methylbenzene (40411-27-6) + 4-methyl-4,5-dihydro-1,2,3-thiadiazole-5-carbohydrazide (75423-15-3) → N-(5-chloro-2-methylphenyl)-2-(4-methyl-1,2,3-thiadiazole-5-carbonyl)hydrazinecarboxamide

Guidance literature:

In acetonitrile; at 90 ℃; for 0.0333333h; under 10343.2 Torr; Microwave irradiation; Green chemistry;

DOI:10.3184/174751915X14326308763971

upstream raw materials:

bis(trichloromethyl) carbonate

5-chloro-2-methyl-benzenamine

Downstream raw materials:

(5-Chloro-2-methyl-phenyl)-carbamic acid 3-methoxycarbonylamino-phenyl ester

2-Hydroxy-4,4-dimethyl-6-oxo-cyclohex-1-enecarboxylic acid (5-chloro-2-methyl-phenyl)-amide

(5-Chloro-2-methyl-phenyl)-carbamic acid prop-2-ynyl ester

C₁₀H₁₄ClN₃O

Refernces