N-(3-Isothiocyanatophenyl)acetamide

Base Information

• Chemical Name: N-(3-Isothiocyanatophenyl)acetamide
• CAS No.: 3137-83-5
• Molecular Formula: C9H8 N2 O S
• Molecular Weight: 192.241
• Hs Code.: 2930909090
• European Community (EC) Number: 221-536-3
• DSSTox Substance ID: DTXSID8062860
• Nikkaji Number: J41.142F
• Mol file: 3137-83-5.mol

Synonyms:N-(3-Isothiocyanatophenyl)acetamide;3137-83-5;Acetamide, N-(3-isothiocyanatophenyl)-;3-Isothiocyanatoacetanilide;3'-Isothiocyanatoacetanilide;BRN 2643286;3-Acetamidophenyl isothiocyanate;EINECS 221-536-3;ISOTHIOCYANIC ACID, m-ACETAMIDOPHENYL ESTER;SCHEMBL2921891;DTXSID8062860;AKOS000212396;LS-86385;ACETAMIDE,N-(3-ISOTHIOCYANATOPHENYL)-;EN300-31003;J-018402;Z317098542

Chemical Property of N-(3-Isothiocyanatophenyl)acetamide

Chemical Property:

• Vapor Pressure: 3.66E-07mmHg at 25°C
• Melting Point: 156-157 °C
• Refractive Index: 1.6800 (estimate)
• Boiling Point: 417°Cat760mmHg
• PKA: 14.55±0.70(Predicted)
• Flash Point: 206°C
• PSA: 73.55000
• Density: 1.17g/cm³
• LogP: 2.45230
• Water Solubility.: 56.71mg/L(25 oC)
• XLogP3: 3
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 192.03573406
• Heavy Atom Count: 13
• Complexity: 236

Purity/Quality:

99.3% ^*data from raw suppliers

N-(3-ISOTHIOCYANATOPHENYL)ACETAMIDE 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(=O)NC1=CC(=CC=C1)N=C=S

Technology Process of N-(3-Isothiocyanatophenyl)acetamide

There total 4 articles about N-(3-Isothiocyanatophenyl)acetamide 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:

carbon disulfide (75-15-0,12122-00-8) + m-acetamide aniline (102-28-3) → meta-acetamidophenyl isothiocyanate (3137-83-5)

Guidance literature:

carbon disulfide; m-acetamide aniline; With triethylamine; In ethanol; at 20 ℃; for 1h;

With dmap; di-tert-butyl dicarbonate; at 0 ℃; for 2h;

DOI:10.1016/j.ejmech.2015.08.020

Reference yield:

3-nitro-aniline (99-09-2) → meta-acetamidophenyl isothiocyanate (3137-83-5)

Guidance literature:

Multi-step reaction with 3 steps

1.1: palladium on activated charcoal; hydrogen / methanol / 8 h / 20 °C

2.1: acetic acid / Reflux

3.1: triethylamine / ethanol / 1 h / 20 °C

3.2: 2 h / 0 °C

With palladium on activated charcoal; hydrogen; acetic acid; triethylamine; In methanol; ethanol;

DOI:10.1016/j.ejmech.2015.08.020

Reference yield:

m-phenylenediamine (108-45-2,64554-26-3,76583-20-5) → meta-acetamidophenyl isothiocyanate (3137-83-5)

Guidance literature:

Multi-step reaction with 2 steps

1.1: acetic acid / Reflux

2.1: triethylamine / ethanol / 1 h / 20 °C

2.2: 2 h / 0 °C

With acetic acid; triethylamine; In ethanol;

DOI:10.1016/j.ejmech.2015.08.020

upstream raw materials:

3-nitro-aniline

m-phenylenediamine

carbon disulfide

m-acetamide aniline

Downstream raw materials:

4-(8-(3-acetamidophenylamino)-9-isopropyl-9H-purin-2-ylamino)-N-(4-methylpiperidin-1-yl)benzamide

N-(3-Thioureido-phenyl)-acetamide

Refernces