4-[4-(Trifluoromethyl)phenyl]-3-thiosemicarbazide

Base Information

• Chemical Name: 4-[4-(Trifluoromethyl)phenyl]-3-thiosemicarbazide
• CAS No.: 206761-90-2
• Molecular Formula: C8H8 F3 N3 S
• Molecular Weight: 235.233
• Hs Code.: 2930909090
• European Community (EC) Number: 671-259-0
• DSSTox Substance ID: DTXSID00380632
• Nikkaji Number: J2.990.651C
• Wikidata: Q82170977
• Mol file: 206761-90-2.mol

Synonyms:206761-90-2;4-[4-(Trifluoromethyl)phenyl]-3-thiosemicarbazide;N-(4-(Trifluoromethyl)phenyl)hydrazinecarbothioamide;1-amino-3-[4-(trifluoromethyl)phenyl]thiourea;3-amino-1-[4-(trifluoromethyl)phenyl]thiourea;4-(4-trifluoromethylphenyl)thiosemicarbazide;4-(4-(trifluoromethyl)phenyl)-3-thiosemicarbazide;N-[4-(Trifluoromethyl)phenyl]hydrazinecarbothioamide;Maybridge1_008649;SCHEMBL457226;HMS566B03;DTXSID00380632;NWPGZYRPTJGBPI-UHFFFAOYSA-N;MFCD00041301;SPB 07687;AKOS005202907;AS-70021;CS-0083957;FT-0617364;EN300-73415;4-[4-(Trifluoromethyl)phenyl]thiosemicarbazide;D74490;1-azanyl-3-[4-(trifluoromethyl)phenyl]thiourea;A814807;F0341-0144;Hydrazinecarbothioamide, N-[4-(trifluoromethyl)phenyl]-

Chemical Property of 4-[4-(Trifluoromethyl)phenyl]-3-thiosemicarbazide

Chemical Property:

• Vapor Pressure: 0.00208mmHg at 25°C
• Melting Point: 171-172°C (dec.)
• Boiling Point: 290.4°Cat760mmHg
• Flash Point: 129.4°C
• PSA: 82.17000
• Density: 1.471g/cm³
• LogP: 3.02970
• Storage Temp.: under inert gas (nitrogen or Argon) at 2–8 °C
• XLogP3: 1.7
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 1
• Exact Mass: 235.03910293
• Heavy Atom Count: 15
• Complexity: 224

Purity/Quality:

97% ^*data from raw suppliers

4-[4-(Trifluoromethyl)phenyl]-3-thiosemicarbazide 97% ^*data from reagent suppliers

Safty Information:

• Hazard Codes: Xi
• Statements: 36/37/38
• Safety Statements: 26-36/37/39

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=CC=C1C(F)(F)F)NC(=S)NN

Technology Process of 4-[4-(Trifluoromethyl)phenyl]-3-thiosemicarbazide

There total 5 articles about 4-[4-(Trifluoromethyl)phenyl]-3-thiosemicarbazide 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: 91.0%

4-(trifluoromethyl)phenyl isothiocyanate (1645-65-4) → N-(4-(trifluoromethyl)phenyl)hydrazinecarbothioamide (206761-90-2)

Guidance literature:

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

DOI:10.1021/jm9014394

Reference yield:

4-trifluoromethylphenylamine (455-14-1) → N-(4-(trifluoromethyl)phenyl)hydrazinecarbothioamide (206761-90-2)

Guidance literature:

Multi-step reaction with 2 steps

1.1: triethylamine / tetrahydrofuran / 0 - 5 °C

1.2: 2 h / 0 - 20 °C

2.1: hydrazine hydrate / tetrahydrofuran / 2 h / 20 °C

With hydrazine hydrate; triethylamine; In tetrahydrofuran;

DOI:10.1021/acschemneuro.8b00063

Reference yield:

C10H7ClF3NO2S → N-(4-(trifluoromethyl)phenyl)hydrazinecarbothioamide (206761-90-2)

Guidance literature:

With hydrazine; at 20 ℃;

DOI:10.1016/j.bmcl.2011.11.023

upstream raw materials:

4-(trifluoromethyl)phenyl isothiocyanate

4-trifluoromethylphenylamine

Downstream raw materials:

5-Methyl-3-(4-trifluoromethyl-phenylamino)-1H-pyrazole-4-carboxylic acid ethyl ester

3-methyl-4-(4-trifluoromethylphenyl)-4,5-dihydro-1H-1,2,4-triazole-5-thione

N-(4-(trifluoromethyl)phenyl)-2-(quinolin-2-ylmethylene)hydrazinecarbothioamide

C₁₈H₁₁F₃N₄O₂S

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