[3-(Trifluoromethyl)anilino]azanium;chloride

Base Information

• Chemical Name: [3-(Trifluoromethyl)anilino]azanium;chloride
• CAS No.: 3107-33-3
• Molecular Formula: C₇H₇F₃N₂*ClH
• Molecular Weight: 212.602
• Hs Code.: 29280000
• Mol file: 3107-33-3.mol

Synonyms:

Chemical Property of [3-(Trifluoromethyl)anilino]azanium;chloride

Chemical Property:

• Appearance/Colour: Off-white powder
• Vapor Pressure: 0.261mmHg at 25°C
• Melting Point: 224-225 °C (decomp)
• Refractive Index: 1.525
• Boiling Point: 204.6 °C at 760 mmHg
• Flash Point: 107.2 °C
• PSA: 38.05000
• Density: 1.348
• LogP: 3.56630
• Storage Temp.: under inert gas (nitrogen or Argon) at 2-8°C
• Solubility.: DMSO, Methanol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 1
• Exact Mass: 212.0328104
• Heavy Atom Count: 13
• Complexity: 146

Purity/Quality:

98%,99%, ^*data from raw suppliers

3-Trifluoromethyl phenylhydrazine HCl ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xn
• Hazard Codes: Xn,Xi
• Statements: 20/21/22
• Safety Statements: 36/37-24/25

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=CC(=C1)N[NH3+])C(F)(F)F.[Cl-]
• Uses: 3-Trifluoromethylphenylhydrazine Hydrochloride, is an intermediate in the synthesis of pharmaceutical compounds including inhibitors, and anticancer agents. It is used in the synthesis of isosteviol-fused pyrazolines and pyrazoles as potential anticancer agents.

Technology Process of [3-(Trifluoromethyl)anilino]azanium;chloride

There total 2 articles about [3-(Trifluoromethyl)anilino]azanium;chloride 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: 76.0%

3-bromo-1-trifluoromethylbenzene (401-78-5) → 3-(trifluoromethyl)phenylhydrazine hydrochloride (3107-33-3,64123-92-8)

Guidance literature:

3-bromo-1-trifluoromethylbenzene; With potassium phosphate; copper(l) iodide; N,N′-bis(2,6-dimethylphenyl)oxalamide; cetyltrimethylammonim bromide; In water; at 80 ℃; for 0.25h; Schlenk technique; Inert atmosphere; Sealed tube;

With hydrazine hydrate; In water; at 80 ℃; Inert atmosphere; Schlenk technique; Sealed tube;

With hydrogenchloride; In water; pH=3 - 4; Inert atmosphere; Schlenk technique; Sealed tube;

DOI:10.1002/cjoc.201800326

Reference yield:

3-trifluoromethylaniline (98-16-8) → 3-(trifluoromethyl)phenylhydrazine hydrochloride (3107-33-3,64123-92-8)

Guidance literature:

With tin(ll) chloride; sodium nitrite;

DOI:10.3184/174751915X14424777344265

Reference yield: 100.0%

2-(dimethylaminomethylene)cyclohexane-1,3-dione (85302-07-4) + 3-(trifluoromethyl)phenylhydrazine hydrochloride (3107-33-3,64123-92-8) → 1-(3-trifluoromethylphenyl)-1,5,6,7-tetrahydroindazol-4-one (1203661-45-3)

Guidance literature:

2-(dimethylaminomethylene)cyclohexane-1,3-dione; 3-(trifluoromethyl)phenylhydrazine hydrochloride; With sodium hydroxide; In methanol; water; Reflux;

With acetic acid; In water; at 110 ℃;

DOI:10.1021/jm901235p

upstream raw materials:

3-bromo-1-trifluoromethylbenzene

3-trifluoromethylaniline

Downstream raw materials:

2,3,3-trimethyl-6-trifluoromethylindolenine

2,3,3-trimethyl-4-trifluoromethylindolenine

5-Trifluoromethyl-1-(3-trifluoromethyl-phenyl)-1H-pyrazole-4-carboxylic acid ethyl ester

5-amino-1-(3-trifluoromethyl)phenyl-1H-pyrazole-4-carboxylic acid, ethyl ester

Refernces

• 1、 Lv, Kunzhi,Liu, Yuanyuan,Li, Yi,Xu, Guanghui,Pan, Xuechun,Li, Fangshi,Chen, Kai,Huang, Bin,Yang, Yaping. "Synthesis, fungicidal activity, structure-activity relationship and density functional theory studies of novel oxime ether derivatives containing 1-aryl-3-oxypyrazoles". . p. 594 - 600. Retrieved 2015/11/27.