1-Benzothiophen-5-yl isocyanate

Base Information

• Chemical Name: 1-Benzothiophen-5-yl isocyanate
• CAS No.: 239097-78-0
• Molecular Formula: C₉H₅NOS
• Molecular Weight: 175.211
• Hs Code.: 2934999090
• DSSTox Substance ID: DTXSID20427619
• Mol file: 239097-78-0.mol

Synonyms:1-Benzothiophen-5-yl isocyanate;239097-78-0;5-isocyanato-1-benzothiophene;1-Benzothiophen-5-yl-isocyanate;1-Benzothiophen-5-ylisocyanate;5-Isocyanato-benzo[b]thiophene;5-isocyanatobenzo[b]thiophene;SCHEMBL1020521;DTXSID20427619;MFCD07368509;AKOS006223176;BS-28113;1-benzothiophen-5-yl isocyanate, AldrichCPR;FT-0644088;EN300-272521;A816979;W-206863

Chemical Property of 1-Benzothiophen-5-yl isocyanate

Chemical Property:

• Vapor Pressure: 0.00366mmHg at 25°C
• Melting Point: 58 °C
• Boiling Point: 281°Cat760mmHg
• Flash Point: 123.7°C
• PSA: 57.67000
• Density: 1.28g/cm³
• LogP: 2.86860
• Sensitive.: Moisture Sensitive/Lachrymatory
• XLogP3: 3.9
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 175.00918496
• Heavy Atom Count: 12
• Complexity: 213

Purity/Quality:

97% ^*data from raw suppliers

1-Benzothiophen-5-ylisocyanate ^*data from reagent suppliers

Safty Information:

• Hazard Codes: C,T,Xn
• Statements: 20/21/22-36/37/38-22
• Safety Statements: 26-36/37/39

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC2=C(C=CS2)C=C1N=C=O

Technology Process of 1-Benzothiophen-5-yl isocyanate

There total 3 articles about 1-Benzothiophen-5-yl 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: 100.0%

benzothiophene-5-carbonyl azide (239097-91-7) → benzothiophene-5-isocyanate (239097-78-0)

Guidance literature:

In toluene; for 1h; Heating;

DOI:10.1021/jm990044m

Reference yield:

benzo[b]thiophene-5-carboxylic acid (2060-64-2) → benzothiophene-5-isocyanate (239097-78-0)

Guidance literature:

Multi-step reaction with 3 steps

1: 100 percent / SOCl₂, DMF / toluene / 3 h / Heating

2: 100 percent / sodium azide / tetrahydrofuran / 15 h

3: 100 percent / toluene / 1 h / Heating

With thionyl chloride; sodium azide; N,N-dimethyl-formamide; In tetrahydrofuran; toluene;

DOI:10.1021/jm990044m

Reference yield:

benzo[b]thiophene-5-carbonyl chloride (1128-89-8) → benzothiophene-5-isocyanate (239097-78-0)

Guidance literature:

Multi-step reaction with 2 steps

1: 100 percent / sodium azide / tetrahydrofuran / 15 h

2: 100 percent / toluene / 1 h / Heating

With sodium azide; In tetrahydrofuran; toluene;

DOI:10.1021/jm990044m

upstream raw materials:

benzothiophene-5-carbonyl azide

benzo[b]thiophene-5-carboxylic acid

benzo[b]thiophene-5-carbonyl chloride

Downstream raw materials:

1-(benzothien-5-yl-aminocarbonyloxyimino)-1-biphenyl-3-yl-ethane

1-biphenyl-3-yl-ethanone O-[(5-benzo[b]thiophenyl)aminocarbonyl]oxime

Post a RFQ

Cas No.:

Product Name:

Quantity:

Please select Metric Ton KG G Pound L ML

Email:

Company name:

Valid Period:

Detailed Requirements:

• Sample
• MOQ
• GMP
• FDA
• Price
  FOB CIF CFR EXW
• Urgent purchase

Enter 15 to 2000 letters.Word count: 0 letters

Attach files(File Format: Jpeg, Jpg, Gif, Png, PDF, PPT, Zip, Rar,Word or Excel Maximum File Size: 3MB)

Remove

Submit

1

What can I do for you?
Get Best Price

Get Best Price for 239097-78-0 1-BENZOTHIOPHEN-5-YL ISOCYANATE

Send

Send

Metric Ton KG G Pound L ML

Send

Send