2-Isocyanato-5-methylthiophene

Base Information

• Chemical Name: 2-Isocyanato-5-methylthiophene
• CAS No.: 76536-99-7
• Molecular Formula: C₆H₅NOS
• Molecular Weight: 139.178
• Hs Code.: 2929100090
• DSSTox Substance ID: DTXSID80469676
• Mol file: 76536-99-7.mol

Synonyms:2-isocyanato-5-methylthiophene;76536-99-7;5-Methylthien-2-yl isocyanate;5-Methyl-thiophene-2-isocyanate;SCHEMBL666729;5-methyl-2-thienyl isocyanate;DTXSID80469676;TYOUGUHTXIYXLR-UHFFFAOYSA-N;MFCD09817547;AKOS000171617;PS-10314;FT-0736421;EN300-94843

Chemical Property of 2-Isocyanato-5-methylthiophene

Chemical Property:

• Vapor Pressure: 0.312mmHg at 25°C
• Refractive Index: 1.591
• Boiling Point: 201.182°C at 760 mmHg
• Flash Point: 75.472°C
• PSA: 57.67000
• Density: 1.2g/cm³
• LogP: 2.02380
• XLogP3: 3.1
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 139.00918496
• Heavy Atom Count: 9
• Complexity: 142

Purity/Quality:

99% ^*data from raw suppliers

5-Methyl-thiophene-2-isocyanate ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=CC=C(S1)N=C=O
• Uses: 5-Methyl-thiphene-2-isocyanate is used in the preparation of p38 kinase inhibitors. 5-Methyl-thiophene-2-isocyanate used in the preparation of p38 kinase inhibitors.

Technology Process of 2-Isocyanato-5-methylthiophene

There total 2 articles about 2-Isocyanato-5-methylthiophene 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:

5-methylthiophene-2-carbonyl azide (63806-67-7) → 5-methyl-2-thienyl isocyanate (76536-99-7)

Guidance literature:

In toluene; for 1h; Heating / reflux;

Reference yield:

2-methylthiophene-5-carboxylic acid (1918-79-2) → 5-methyl-2-thienyl isocyanate (76536-99-7)

Guidance literature:

Multi-step reaction with 2 steps

1.1: chloroformic acid ethyl ester; triethylamine / acetone / -10 - 5 °C

1.2: 2 h / 0 °C

1.3: Reflux

2.1: toluene / 1 h / Reflux

With chloroformic acid ethyl ester; triethylamine; In acetone; toluene;

upstream raw materials:

5-methylthiophene-2-carbonyl azide

2-methylthiophene-5-carboxylic acid

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