2-Amino-5-(methylthio)benzotrifluoride

Base Information

• Chemical Name: 2-Amino-5-(methylthio)benzotrifluoride
• CAS No.: 59920-85-3
• Molecular Formula: C8H8F3NS
• Molecular Weight: 207.219
• Hs Code.: 2930909090
• DSSTox Substance ID: DTXSID30517277
• Wikidata: Q72439757
• Mol file: 59920-85-3.mol

Synonyms:2-Amino-5-(methylthio)benzotrifluoride;59920-85-3;4-methylsulfanyl-2-(trifluoromethyl)aniline;4-(methylsulfanyl)-2-(trifluoromethyl)aniline;4-(methylthio)-2-(trifluoromethyl)aniline;SCHEMBL186400;DTXSID30517277;MFCD04972661;4-Methylthio-2-trifluoromethylaniline;AKOS010252179;FT-0640647;2-METHYL-5-PHENYL-PENTANOICACIDMETHYLESTER;A832542

Chemical Property of 2-Amino-5-(methylthio)benzotrifluoride

Chemical Property:

• Vapor Pressure: 0.00953mmHg at 25°C
• Refractive Index: 1.527
• Boiling Point: 264.8 °C at 760 mmHg
• Flash Point: 113.9 °C
• PSA: 51.32000
• Density: 1.32 g/cm³
• LogP: 3.59070
• XLogP3: 2.6
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 1
• Exact Mass: 207.03295492
• Heavy Atom Count: 13
• Complexity: 171

Purity/Quality:

99% ^*data from raw suppliers

2-AMINO-5-(METHYLTHIO)BENZOTRIFLUORIDE 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi
• Statements: 20/21/22-36/37/38
• Safety Statements: 26-36

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CSC1=CC(=C(C=C1)N)C(F)(F)F

Technology Process of 2-Amino-5-(methylthio)benzotrifluoride

There total 4 articles about 2-Amino-5-(methylthio)benzotrifluoride 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-amino-3-(trifluoromethyl)phenyl thiocyanate (68672-37-7) → 4-Methylthio-2-trifluoromethylaniline (59920-85-3)

Guidance literature:

In methanol; dichloromethane;

Reference yield: 42.0%

Bromotrifluoromethane (75-63-8) + 4-methylsulfanylaniline (104-96-1) → 4-Methylthio-2-trifluoromethylaniline (59920-85-3)

Guidance literature:

With tricyclohexylphosphine[4,5-dimethyl-1,3-bis(2,4,6-trimethylphenyl)imidazol-2-ylidene][2-thienylmethylene]ruthenium(II) dichloride; potassium carbonate; In 1,4-dioxane; at 100 ℃; for 12h; regioselective reaction; Inert atmosphere; Schlenk technique;

DOI:10.1002/chem.202001439

Reference yield:

methyl(4-nitro-3-(trifluoromethyl)phenyl)sulfane (54998-75-3) → 4-Methylthio-2-trifluoromethylaniline (59920-85-3)

Guidance literature:

With hydrogen; In ethanol;

upstream raw materials:

methyl(4-nitro-3-(trifluoromethyl)phenyl)sulfane

4-amino-3-(trifluoromethyl)phenyl thiocyanate

Bromotrifluoromethane

4-methylsulfanylaniline

Refernces

• 1、 -. "4-Alkylthio-2-trifluoromethylalkanesulfonanilides and derivatives thereof". . . Retrieved 2008/06/13.