1-(Perfluorophenyl)thiourea

Base Information

• Chemical Name: 1-(Perfluorophenyl)thiourea
• CAS No.: 715-60-6
• Molecular Formula: C7H3F5N2S
• Molecular Weight: 242.17
• Hs Code.: 2930909090
• European Community (EC) Number: 673-742-1
• DSSTox Substance ID: DTXSID40379762
• Wikidata: Q82169720
• Mol file: 715-60-6.mol

Synonyms:715-60-6;1-(Perfluorophenyl)thiourea;1-Pentafluorophenyl-2-thiourea;(2,3,4,5,6-pentafluorophenyl)thiourea;n-(pentafluorophenyl)thiourea;SCHEMBL145696;DTXSID40379762;MFCD00041149;AKOS023118881;FT-0629316;Thiourea,N-(2,3,4,5,6-pentafluorophenyl)-;A837245;1-[2,3,4,5,6-pentakis(fluoranyl)phenyl]thiourea

Chemical Property of 1-(Perfluorophenyl)thiourea

Chemical Property:

• Vapor Pressure: 0.181mmHg at 25°C
• Melting Point: 156-158 °C
• Refractive Index: 1.588
• Boiling Point: 211.6 °C at 760 mmHg
• PKA: 9.85±0.70(Predicted)
• Flash Point: 81.8 °C
• PSA: 70.14000
• Density: 1.747 g/cm³
• LogP: 2.81090
• Sensitive.: Stench
• XLogP3: 1.7
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 1
• Exact Mass: 241.99371009
• Heavy Atom Count: 15
• Complexity: 238

Purity/Quality:

98%min ^*data from raw suppliers

1-Pentafluorophenyl-2-thiourea ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1(=C(C(=C(C(=C1F)F)F)F)F)NC(=S)N

Technology Process of 1-(Perfluorophenyl)thiourea

There total 4 articles about 1-(Perfluorophenyl)thiourea 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: 94.0%

ethyl 3-(perfluorophenyl)thioureidocarboxylate → 1-(perfluorophenyl)thiourea (715-60-6)

Guidance literature:

With ethylamine; In water; at 20 ℃; for 12h;

DOI:10.1021/acs.jmedchem.9b01244

Reference yield: 75.0%

N-[(perfluorophenyl)carbamothioyl]benzamide → 1-(perfluorophenyl)thiourea (715-60-6)

Guidance literature:

With sodium hydroxide; In water; at 80 ℃; for 12h;

DOI:10.1021/acs.joc.8b02098

Reference yield:

2,3,4,5,6-pentafluoroaniline (771-60-8) → 1-(perfluorophenyl)thiourea (715-60-6)

Guidance literature:

Multi-step reaction with 2 steps

1: 1 h / Reflux

2: sodium hydroxide / water / 12 h / 80 °C

With sodium hydroxide; In water;

DOI:10.1021/acs.joc.8b02098

upstream raw materials:

2,3,4,5,6-pentafluoroaniline

Downstream raw materials:

4,5,6,7-tetrafluorobenzo[d]thiazol-2-amine

Refernces

• 1、 Potopnyk, Mykhaylo A.,Volyniuk, Dmytro,Ceborska, Magdalena,Cmoch, Piotr,Hladka, Iryna,Danyliv, Yan,Gra?ulevi?ius, Juozas Vidas. "Benzo[4,5]thiazolo[3,2-c][1,3,5,2]oxadiazaborinines: Synthesis, Structural, and Photophysical Properties". . p. 12129 - 12142. Retrieved 2018/09/25.