3,5-Dichlorophenylthiourea

Base Information

• Chemical Name: 3,5-Dichlorophenylthiourea
• CAS No.: 107707-33-5
• Molecular Formula: C7H6Cl2N2S
• Molecular Weight: 221.11
• Hs Code.: 29309090
• NSC Number: 523950
• DSSTox Substance ID: DTXSID10372124
• ChEMBL ID: CHEMBL1461007
• Mol file: 107707-33-5.mol

Synonyms:107707-33-5;1-(3,5-dichlorophenyl)thiourea;3,5-dichlorophenylthiourea;(3,5-dichlorophenyl)thiourea;N-(3,5-dichlorophenyl)thiourea;1-(3,5-Dichlorophenyl)-2-thiourea;Thiourea, (3,5-dichlorophenyl)-;N-[3,5-dichlorophenyl]thiourea;NSC523950;Maybridge1_007644;MLS000861985;SCHEMBL4324931;CHEMBL1461007;SCHEMBL10785056;HMS563D10;DTXSID10372124;BNJARXOEVLYKDN-UHFFFAOYSA-N;HMS2812K07;Thiourea,N-(3,5-dichlorophenyl)-;MFCD00041168;STL374099;AKOS000113512;CCG-245602;FS-5349;NSC-523950;SB80389;SMR000461067;CS-0128698;FT-0614574;FT-0614575;N-(3,5-Dichlorophenyl)thiourea, AldrichCPR;EN300-28855;D85866;A895403;Tert-butyl8-hydroxy-4,5-dihydro-1H-benzo[c]azepine-2(3H)-carboxylate

Chemical Property of 3,5-Dichlorophenylthiourea

Chemical Property:

• Vapor Pressure: 0.000265mmHg at 25°C
• Melting Point: 177-179 °C
• Refractive Index: 1.73
• Boiling Point: 323.3 °C at 760 mmHg
• PKA: 12.09±0.70(Predicted)
• Flash Point: 149.3 °C
• PSA: 70.14000
• Density: 1.563 g/cm³
• LogP: 3.42220
• XLogP3: 2.4
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 1
• Exact Mass: 219.9628748
• Heavy Atom Count: 12
• Complexity: 167

Purity/Quality:

98%min ^*data from raw suppliers

3,5-Dichlorophenylthiourea ^*data from reagent suppliers

Safty Information:

• Pictogram(s): R22:Harmful if swallowed.
• Hazard Codes: R22:Harmful if swallowed.
• Statements: 20/21/22-36/37/38-36-25
• Safety Statements: 26-36/37/39-45-36

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=C(C=C(C=C1Cl)Cl)NC(=S)N

Technology Process of 3,5-Dichlorophenylthiourea

There total 11 articles about 3,5-Dichlorophenylthiourea 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: 95.0%

3,5-dichlorophenylisothiocyanate (6590-93-8) → N-[3,5-dichlorophenyl]thiourea (107707-33-5)

Guidance literature:

With ammonia; In methanol; at 50 ℃; for 6h; Sealed tube;

DOI:10.1016/j.tet.2010.10.059

Reference yield: 88.0%

ammonium thiocyanate (1147550-11-5) + 3,5-Dichloroaniline (626-43-7) → N-[3,5-dichlorophenyl]thiourea (107707-33-5)

Guidance literature:

With benzoyl chloride; In acetone; for 0.5h; Heating;

DOI:10.1016/0223-5234(90)90169-4

Reference yield: 75.0%

3,5-dichloroaniline hydrochloride (13330-18-2) + ammonium thiocyanate → N-[3,5-dichlorophenyl]thiourea (107707-33-5)

Guidance literature:

With water; for 4h; Heating;

DOI:10.1016/S0014-827X(98)00097-4

upstream raw materials:

3,5-dichlorophenylisothiocyanate

ammonium thiocyanate

3,5-Dichloroaniline

3,5-dichloroaniline hydrochloride

Downstream raw materials:

6-amino-1-(3,5-dichlorophenyl)-2-thioxo-2,3-dihydropyrimidin-4(1H)-one

4-dimethylamino-2-(3,5-dichlorophenyl)amino-1,3-thiazabuta-1,3-diene

Refernces

• 1、 Yasui, Rei,Seto, Yoshiya,Ito, Shinsaku,Kawada, Kojiro,Itto-Nakama, Kaori,Mashiguchi, Kiyoshi,Yamaguchi, Shinjiro. "Chemical screening of novel strigolactone agonists that specifically interact with DWARF14 protein". supporting information. p. 938 - 942. Retrieved 2019/02/09.
• 2、 Wu,Fang,Tang,Xiao,Ye,Li,Hu. "Synthesis and antitumor evaluation of 5-(benzo[: D] [1,3]dioxol-5-ylmethyl)-4-(tert -butyl)- N -arylthiazol-2-amines". . p. 1768 - 1774. Retrieved 2016/09/28.