2-Thienyl isocyanate

Base Information

• Chemical Name: 2-Thienyl isocyanate
• CAS No.: 2048-57-9
• Molecular Formula: C5H3NOS
• Molecular Weight: 125.151
• Hs Code.: 2934999090
• DSSTox Substance ID: DTXSID10380027
• Nikkaji Number: J465.651B
• Mol file: 2048-57-9.mol

Synonyms:2-THIENYL ISOCYANATE;2048-57-9;2-isocyanatothiophene;2-Thienylisocyanate;Thiophene, 2-isocyanato-;2-Thienyl isocyanate, tech grade;MFCD02677700;isocyanatothiophene;thiophen-2-isocyanate;thienyl isocyanate;2-thiophene-yl isocyanate;SCHEMBL546504;DTXSID10380027;2-Thienyl isocyanate, AldrichCPR;QVLWPBIUVXZGRK-UHFFFAOYSA-N;AKOS000188908;FT-0613436;EN300-145641;A814601;W-206523;F2160-0001

Chemical Property of 2-Thienyl isocyanate

Chemical Property:

• Vapor Pressure: 2.268mmHg at 25°C
• Melting Point: 108 °C
• Refractive Index: 1.607
• Boiling Point: 161.483 °C at 760 mmHg
• Flash Point: 51.463 °C
• PSA: 57.67000
• Density: 1.243 g/cm³
• LogP: 1.71540
• Sensitive.: Moisture Sensitive/Lachrymatory
• XLogP3: 2.7
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 124.99353489
• Heavy Atom Count: 8
• Complexity: 120

Purity/Quality:

98%min ^*data from raw suppliers

2-ThienylIsocyanate ^*data from reagent suppliers

Safty Information:

• Pictogram(s): C; Xn
• Hazard Codes: C,Xn
• Statements: 20/21/22-36/37/38-22
• Safety Statements: 26-36/37/39-3

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CSC(=C1)N=C=O

Technology Process of 2-Thienyl isocyanate

There total 7 articles about 2-Thienyl 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:

2-Thiophenecarbonyl chloride (5271-67-0) + trimethylsilylazide (4648-54-8) → 2-thiophene isocyanate (2048-57-9) + 2-thiophenecarbonyl azide (2046-39-1)

Guidance literature:

In tetrachloromethane; for 240h; Ambient temperature;

Reference yield:

2-thiophenylcarboxylic acid (527-72-0) → 2-thiophene isocyanate (2048-57-9)

Guidance literature:

With diphenylphosphoranyl azide; triethylamine; In toluene; at 80 ℃; for 2h;

DOI:10.1021/jm030428j

Reference yield:

2-chloro-4-methyl-3-thiophene carboxylic acid → 2-thiophene isocyanate (2048-57-9) + 2-chloro-3-isocyanato-4-methylthiophene

Guidance literature:

With thionyl chloride; In water; acetone; toluene;

upstream raw materials:

2-Thiophenecarbonyl chloride

trimethylsilylazide

2-thiophenecarbonyl azide

2-thiophenylcarboxylic acid

Downstream raw materials:

(E)-3-[2-(Thiophen-2-yliminomethyleneamino)-phenyl]-acrylic acid methyl ester

(E)-3-[2-(Thiophen-2-yliminomethyleneamino)-phenyl]-acrylic acid ethyl ester

1-[4-(3-methyl-7-morpholin-4-yl-3H-[1,2,3]triazolo[4,5-d]pyrimidin-5-yl)phenyl]-3-(2-thienyl)urea

[4-(2,3,4,5-tetrahydro-2,4-dioxo-1,3-dipropyl-1H-pyrrolo[3,2-d]pyrimidin-6-yl)phenyl]methyl thiophen-2-ylcarbamate

Refernces

• 1、 -. "COMPOUNDS FOR TREATING VIRAL INFECTIONS". Page/Page column 52. . Retrieved 2015/11/09.
• 2、 Sureshbabu, Vommina V.,Lalithamba,Narendra,Hemantha. "New and simple synthesis of acid azides, ureas and carbamates from carboxylic acids: Application of peptide coupling agents EDC and HBTU". experimental part. p. 835 - 840. Retrieved 2010/06/20.