Benzenecarbodithioic acid, 2-fluoro-, methyl ester

Base Information

• Chemical Name: Benzenecarbodithioic acid, 2-fluoro-, methyl ester
• CAS No.: 114260-11-6
• Molecular Formula: C8H7FS2
• Molecular Weight: 186.274
• DSSTox Substance ID: DTXSID60463314
• Nikkaji Number: J2.046.301E
• Wikidata: Q82288171
• Mol file: 114260-11-6.mol

Synonyms:114260-11-6;Benzenecarbodithioic acid, 2-fluoro-, methyl ester;BHPLCOIEFKQVGP-UHFFFAOYSA-;DTXSID60463314;InChI=1/C8H7FS2/c1-11-8(10)6-4-2-3-5-7(6)9/h2-5H,1H3

Chemical Property of Benzenecarbodithioic acid, 2-fluoro-, methyl ester

Chemical Property:

• XLogP3: 3
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 185.99732073
• Heavy Atom Count: 11
• Complexity: 147

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CSC(=S)C1=CC=CC=C1F

Technology Process of Benzenecarbodithioic acid, 2-fluoro-, methyl ester

There total 4 articles about Benzenecarbodithioic acid, 2-fluoro-, methyl ester 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: 87.0%

methyl iodide (74-88-4) + 1-fluoro-2-[(phenylsulfonyl)methyl]benzene (705966-15-0) → 2-fluoro-dithiobenzoic acid S-methyl ester (114260-11-6)

Guidance literature:

1-fluoro-2-[(phenylsulfonyl)methyl]benzene; With sulfur; potassium tert-butylate; In tetrahydrofuran; at 20 ℃; for 6h;

methyl iodide; In tetrahydrofuran; at 20 ℃; for 1h;

DOI:10.1055/s-2004-822311

Reference yield:

2-fluorothiobenzoic acid S-methyl ester → 2-fluoro-dithiobenzoic acid S-methyl ester (114260-11-6)

Guidance literature:

With Lawessons reagent; In toluene; for 24h; Heating;

DOI:10.1016/j.tetasy.2004.09.013

Reference yield:

2-Fluorobenzoyl chloride (393-52-2) → 2-fluoro-dithiobenzoic acid S-methyl ester (114260-11-6)

Guidance literature:

Multi-step reaction with 2 steps

1: CH₂Cl₂ / 1 h / 20 °C

2: Lawesson's reagent / toluene / 24 h / Heating

With Lawessons reagent; In dichloromethane; toluene;

DOI:10.1016/j.tetasy.2004.09.013

upstream raw materials:

o-fluorobromobenzene

carbon disulfide

methyl iodide

1-fluoro-2-[(phenylsulfonyl)methyl]benzene

Downstream raw materials:

(4R,5R)-2-(2-fluoro-phenyl)-4,5-diphenyl-4,5-dihydro-1H-imidazole

2-fluoro-N-(1-hydroxymethyl-2-methyl-propyl)-thiobenzamide

(S)-(2-fluorophenyl)-4-isopropyl-4,5-dihydrothiazole

(4R,5R)-2-(2-fluorophenyl)-4,5-diphenyl-1-(prop-2-yn-1-yl)-4,5-dihydro-1H-imidazole