N-(3-chlorophenyl)hydrazinecarbothioamide

Base Information

• Chemical Name: N-(3-chlorophenyl)hydrazinecarbothioamide
• CAS No.: 42135-76-2
• Molecular Formula: C7H8ClN3S
• Molecular Weight: 201.68
• Hs Code.: 2930909090
• European Community (EC) Number: 674-004-1
• NSC Number: 132373
• DSSTox Substance ID: DTXSID70962303
• Nikkaji Number: J364.645I
• ChEMBL ID: CHEMBL1528603
• Mol file: 42135-76-2.mol

Synonyms:4-(3-chlorophenyl)thiosemicarbazide;4-CPTSC

Chemical Property of N-(3-chlorophenyl)hydrazinecarbothioamide

Chemical Property:

• Vapor Pressure: 0.000414mmHg at 25°C
• Melting Point: 119-120 °C
• Refractive Index: 1.729
• Boiling Point: 316.3 °C at 760 mmHg
• PKA: 10.17±0.70(Predicted)
• Flash Point: 145.1 °C
• PSA: 82.17000
• Density: 1.458 g/cm³
• LogP: 2.66430
• XLogP3: 2
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 201.0127461
• Heavy Atom Count: 12
• Complexity: 165

Purity/Quality:

98%min ^*data from raw suppliers

4-(3-Chlorophenyl)-3-thiosemicarbazide ^*data from reagent suppliers

Safty Information:

• Pictogram(s): R25:Toxic if swallowed.
• Hazard Codes: R25:Toxic if swallowed.
• Statements: 36/37/38
• Safety Statements: 26-36/37/39

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=CC(=C1)Cl)NC(=S)NN

Technology Process of N-(3-chlorophenyl)hydrazinecarbothioamide

There total 7 articles about N-(3-chlorophenyl)hydrazinecarbothioamide 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: 85.0%

3-chlorophenyl-isothiocyanate (2392-68-9) → 4-(3-chlorophenyl)-3-thiosemicarbazide (42135-76-2)

Guidance literature:

With hydrazine; In water; isopropyl alcohol; at 20 ℃; for 0.5h;

DOI:10.1021/jm9014394

Reference yield:

C7H6ClNS2 → 4-(3-chlorophenyl)-3-thiosemicarbazide (42135-76-2)

Guidance literature:

With sodium monochloroacetic acid; hydrazine hydrate; In water;

DOI:10.1016/j.saa.2011.04.032

Reference yield:

3-chloro-aniline (108-42-9) → 4-(3-chlorophenyl)-3-thiosemicarbazide (42135-76-2)

Guidance literature:

Multi-step reaction with 2 steps

1: liq. NH₃ / -30 °C

2: hydrazine hydrate, sodium chloroacetate / aq. ethanol

With ammonia; sodium monochloroacetic acid; hydrazine hydrate; In ethanol;

upstream raw materials:

3-chlorophenyl-isothiocyanate

3-chloro-aniline

sodium monochloroacetic acid

Downstream raw materials:

5-(3-chloro-anilino)-3H-[1,3,4]thiadiazole-2-thione

5-(3-Chloro-phenylamino)-[1,3,4]thiadiazole-2-thiol

4-(3-chloro-phenyl)-5-thioxo-[1,2,4]triazolidin-3-one

4,4'-bis-(3-chloro-phenyl)-2,4,2',4'-tetrahydro-5,5'-disulfanediyl-bis-[1,2,4]triazol-3-one

Refernces

• 1、 Qin, Junhu,Zhu, Mei,Zhu, Hongmei,Zhang, Liqiong,Fu, Yihong,Liu, Jiamin,Wang, Zhenchao,OuYang, Guiping. "Synthesis and antitumor activity of novel pyridazinone derivatives containing 1,3,4-thiadiazole moiety". . p. 592 - 599. Retrieved 2020/03/16.
• 2、 Yakan, Hasan. "Preparation, structure elucidation, and antioxidant activity of new bis(thiosemicarbazone) derivatives". . p. 1085 - 1099. Retrieved 2020/09/16.