1-Chloro-3-isocyanato-2-methylbenzene

Base Information

• Chemical Name: 1-Chloro-3-isocyanato-2-methylbenzene
• CAS No.: 40397-90-8
• Molecular Formula: C8H6ClNO
• Molecular Weight: 167.595
• Hs Code.: 29291090
• European Community (EC) Number: 626-598-9
• DSSTox Substance ID: DTXSID40370931
• Nikkaji Number: J267.299E
• Mol file: 40397-90-8.mol

Synonyms:40397-90-8;1-chloro-3-isocyanato-2-methylbenzene;3-Chloro-2-methylphenyl isocyanate;3-Chloro-2-methylphenylisocyanate;1-chloro-3-isocyanato-2-methyl-benzene;Benzene, 1-chloro-3-isocyanato-2-methyl-;SCHEMBL1021665;DTXSID40370931;NGQMCUWZGVMILT-UHFFFAOYSA-N;MFCD00037036;STK504591;AKOS000265406;SB37066;BS-42254;1-chloranyl-3-isocyanato-2-methyl-benzene;3-Chloro-2-methylphenyl isocyanate, 98%;BB 0254652;FT-0615356;EN300-146742;A825087

Chemical Property of 1-Chloro-3-isocyanato-2-methylbenzene

Chemical Property:

• Vapor Pressure: 0.0369mmHg at 25°C
• Refractive Index: n20/D 1.56(lit.)
• Boiling Point: 241 °C at 760 mmHg
• Flash Point: 90.1 °C
• PSA: 29.43000
• Density: 1.17 g/cm³
• LogP: 2.61570
• Sensitive.: Moisture Sensitive/Lachrymatory
• 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:

97% ^*data from raw suppliers

3-Chloro-2-methylphenylIsocyanate ^*data from reagent suppliers

Safty Information:

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

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=C(C=CC=C1Cl)N=C=O

Technology Process of 1-Chloro-3-isocyanato-2-methylbenzene

There total 3 articles about 1-Chloro-3-isocyanato-2-methylbenzene 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:

1-chloro-2-methyl-3-(methoxycarbonylamino)benzene → 3-chloro-2-methylphenyl isocyanate (40397-90-8)

Guidance literature:

With phosphorus pentachloride; In chlorobenzene; for 1h; Reflux;

Reference yield:

3-chloro-2-methylbenzenamine (87-60-5) → 3-chloro-2-methylphenyl isocyanate (40397-90-8)

Guidance literature:

Multi-step reaction with 2 steps

1: tetrahydrofuran / 0.5 h / 25 °C

2: phosphorus pentachloride / chlorobenzene / 1 h / Reflux

With phosphorus pentachloride; In tetrahydrofuran; chlorobenzene;

Reference yield:

→ 3-chloro-2-methylphenyl isocyanate (40397-90-8)

Guidance literature:

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

upstream raw materials:

3-chloro-2-methylbenzenamine

Downstream raw materials:

(3-Chloro-2-methyl-phenyl)-carbamic acid 5-chloro-2-(2,4-dichloro-phenoxy)-phenyl ester

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

(3-Chloro-2-methyl-phenyl)-carbamic acid 2,6-dibromo-4-[(2,4-dinitro-phenoxyimino)-methyl]-phenyl ester

2-Hydroxy-4,4-dimethyl-6-oxo-cyclohex-1-enecarboxylic acid (3-chloro-2-methyl-phenyl)-amide

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