(2,6-Difluorophenyl)thiourea

Base Information

• Chemical Name: (2,6-Difluorophenyl)thiourea
• CAS No.: 59772-31-5
• Molecular Formula: C7H6F2N2S
• Molecular Weight: 188.201
• Hs Code.: 2930909090
• European Community (EC) Number: 624-085-4
• DSSTox Substance ID: DTXSID70382562
• Wikidata: Q82173918
• Mol file: 59772-31-5.mol

Synonyms:(2,6-Difluorophenyl)thiourea;59772-31-5;1-(2,6-Difluorophenyl)-2-thiourea;1-(2,6-Difluorophenyl)thiourea;2,6-difluorophenylthiourea;SCHEMBL1885075;(2,6-difluoro-phenyl)-thiourea;DTXSID70382562;AWPKXPUZILRUDJ-UHFFFAOYSA-N;MFCD05022144;(2,6-Difluorophenyl)thiourea, 97%;AKOS009156179;PS-8438;CS-0317490;F8882-1190

Chemical Property of (2,6-Difluorophenyl)thiourea

Chemical Property:

• Vapor Pressure: 0.038mmHg at 25°C
• Melting Point: 155-159 °C(lit.)
• Refractive Index: 1.663
• Boiling Point: 240.4°C at 760 mmHg
• Flash Point: 99.2°C
• PSA: 74.68000
• Density: 1.493g/cm³
• LogP: 2.41400
• XLogP3: 0.7
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 188.02197570
• Heavy Atom Count: 12
• Complexity: 167

Purity/Quality:

99%min ^*data from raw suppliers

1-(2,6-Difluorophenyl)-2-thiourea ^*data from reagent suppliers

Safty Information:

• Hazard Codes: Xn
• Statements: 22

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=C(C(=C1)F)NC(=S)N)F
• Uses: N-(2,6-Difluorophenyl)thiourea is used in the preparation of anti-tubercular agents

Technology Process of (2,6-Difluorophenyl)thiourea

There total 4 articles about (2,6-Difluorophenyl)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:

C14H10F2N2OS → 1-(2,6-difluorophenyl)thiourea (59772-31-5)

Guidance literature:

With water; sodium hydroxide; In ethanol; for 2h; Reflux;

DOI:10.1039/c7md00354d

Reference yield:

2,6-difluoroaniline (5509-65-9) + ammonium thiocyanate → 1-(2,6-difluorophenyl)thiourea (59772-31-5)

Guidance literature:

ammonium thiocyanate; benzoyl chloride; In acetone; for 0.166667h; Heating / reflux;

2,6-difluoroaniline; In acetone; for 0.0833333h; Heating / reflux;

With sodium hydroxide; water; Heating / reflux;

Reference yield:

2,6-difluoroaniline (5509-65-9) → 1-(2,6-difluorophenyl)thiourea (59772-31-5)

Guidance literature:

Multi-step reaction with 2 steps

1: acetone / Reflux

2: sodium hydroxide; water / methanol / 80 °C

With water; sodium hydroxide; In methanol; acetone;

DOI:10.1074/jbc.RA117.001575

upstream raw materials:

2,6-difluoroaniline

Downstream raw materials:

N-(2,6-difluorophenyl)-4-(4-pyridinyl)-1,3-thiazol-2-amine

C₈H₈F₂N₂S*HI

(4S)-4-(N-benzyloxycarbonyl-2-aminoethyl)-2-[(2,6-difluorophenyl)amino]imidazoline

(4S)-4-(N-benzyloxycarbonyl-2-aminoethyl)-2-[(2,6-difluorophenyl)amino]imidazoline hydrochloride

Refernces

• 1、 Wang, Rong,Hou, Shuang,Dong, Xiaojing,Chen, Daijie,Shao, Lei,Qian, Liujia,Li, Zhong,Xu, Xiaoyong. "Synergism of fused bicyclic 2-aminothiazolyl compounds with polymyxin B against: Klebsiella pneumoniae". supporting information. p. 2060 - 2066. Retrieved 2017/11/22.