N-Methyl-N-(3-fluorophenyl)-thiocarbamoyl chloride

Base Information

• Chemical Name: N-Methyl-N-(3-fluorophenyl)-thiocarbamoyl chloride
• CAS No.: 10219-04-2
• Molecular Formula: C₈H₇ClFNS
• Molecular Weight: 203.668
• Hs Code.: 2930909090
• European Community (EC) Number: 671-403-2
• DSSTox Substance ID: DTXSID10374941
• Wikidata: Q82163506
• Mol file: 10219-04-2.mol

Synonyms:N-Methyl-N-(3-fluorophenyl)-thiocarbamoyl chloride;10219-04-2;N-(3-fluorophenyl)-N-methylcarbamothioyl chloride;DTXSID10374941;MFCD03093840;AKOS024388198;N-(3-Fluorophenyl)-N-methylthiocarbamoyl chloride;N-Methyl-N-(3-fluorophenyl)-thiocarbamoylchloride;n-methyl-n-(3-fluorophenyl)thiocarbamoyl chloride;J-000650

Chemical Property of N-Methyl-N-(3-fluorophenyl)-thiocarbamoyl chloride

Chemical Property:

• Vapor Pressure: 0.013mmHg at 25°C
• Refractive Index: 1.63
• Boiling Point: 259.4°C at 760 mmHg
• Flash Point: 110.7°C
• PSA: 35.33000
• Density: 1.376g/cm³
• LogP: 2.78560
• XLogP3: 3
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 202.9971763
• Heavy Atom Count: 12
• Complexity: 176

Purity/Quality:

98%,99%, ^*data from raw suppliers

N-Methyl-N-(3-fluorophenyl)-thiocarbamoylchloride 95+% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CN(C1=CC(=CC=C1)F)C(=S)Cl

Technology Process of N-Methyl-N-(3-fluorophenyl)-thiocarbamoyl chloride

There total 2 articles about N-Methyl-N-(3-fluorophenyl)-thiocarbamoyl chloride 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:

thiophosgene (463-71-8) + 3-fluoro-N-methylaniline (1978-37-6) → 3-fluorophenyl(methyl)carbamothioic chloride (10219-04-2)

Guidance literature:

With triethylamine; Inert atmosphere;

DOI:10.1021/ol5002522

Reference yield:

→ 3-fluorophenyl(methyl)carbamothioic chloride (10219-04-2)

Guidance literature:

3-Fluor-N-methyl-anilin, Thiophosgen, Ae., 0grad-4grad;

Reference yield:

3-fluorophenyl(methyl)carbamothioic chloride (10219-04-2) → (R)-S-but-3-en-2-yl 3-fluorophenyl(methyl)carbamothioate (1558811-10-1) + (S)-S-but-3-en-2-yl 3-fluorophenyl(methyl)carbamothioate

Guidance literature:

Multi-step reaction with 2 steps

1: sodium hydride; sodium iodide / tetrahydrofuran / Inert atmosphere

2: [(Sp,R)-COP-Cl]2 / tetrahydrofuran / 20 °C / Inert atmosphere

With [(Sp,R)-COP-Cl]2; sodium hydride; sodium iodide; In tetrahydrofuran;

DOI:10.1021/ol5002522

upstream raw materials:

thiophosgene

3-fluoro-N-methylaniline

Downstream raw materials:

(R)-S-but-3-en-2-yl 3-fluorophenyl(methyl)carbamothioate

Refernces