Benzo(b)thiophen-3-amine, 2-nitro-N-(3-(trifluoromethyl)phenyl)-

Base Information

• Chemical Name: Benzo(b)thiophen-3-amine, 2-nitro-N-(3-(trifluoromethyl)phenyl)-
• CAS No.: 149338-13-6
• Molecular Formula: C15H9 F3 N2 O2 S
• Molecular Weight: 338.3
• DSSTox Substance ID: DTXSID00164232
• Nikkaji Number: J514.199K
• Wikidata: Q83033284
• Mol file: 149338-13-6.mol

Synonyms:149338-13-6;Benzo(b)thiophen-3-amine, 2-nitro-N-(3-(trifluoromethyl)phenyl)-;BRN 5829245;2-nitro-N-[3-(trifluoromethyl)phenyl]-1-benzothiophen-3-amine;2-Nitro-N-(3-(trifluoromethyl)phenyl)benzo(b)thiophen-3-amine;DTXSID00164232;LTRYYTDSBIIOBM-UHFFFAOYSA-N;LS-41115;N-[3-(Trifluoromethyl)phenyl]-2-nitro-3-benzo[b]thiophenamine

Chemical Property of Benzo(b)thiophen-3-amine, 2-nitro-N-(3-(trifluoromethyl)phenyl)-

Chemical Property:

• Vapor Pressure: 6.47E-08mmHg at 25°C
• Boiling Point: 439.3°Cat760mmHg
• PKA: 0.24±0.50(Predicted)
• Flash Point: 219.5°C
• PSA: 86.09000
• Density: 1.507g/cm³
• LogP: 6.16810
• XLogP3: 6.1
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 2
• Exact Mass: 338.03368319
• Heavy Atom Count: 23
• Complexity: 443

Purity/Quality:

>98% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC=C2C(=C1)C(=C(S2)[N+](=O)[O-])NC3=CC=CC(=C3)C(F)(F)F

Technology Process of Benzo(b)thiophen-3-amine, 2-nitro-N-(3-(trifluoromethyl)phenyl)-

There total 2 articles about Benzo(b)thiophen-3-amine, 2-nitro-N-(3-(trifluoromethyl)phenyl)- 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: 82.0%

3-bromo-2-nitro-1-benzothiophene (17402-78-7) + 3-trifluoromethylaniline (98-16-8) → (2-nitrobenzothiophen-3-yl)(3-trifluoromethylphenyl)amine (149338-13-6)

Guidance literature:

With triethylamine; In N,N-dimethyl-formamide; at 120 ℃;

DOI:10.1016/S0040-4020(01)00875-4

Reference yield:

3-bromo-2-nitro-1-benzothiophene (17402-78-7) + 3-trifluoromethylaniline (98-16-8) → (2-nitrobenzothiophen-3-yl)(3-trifluoromethylphenyl)amine (149338-13-6) + (3-nitrobenzothiophen-2-yl)(3-trifluoromethylphenyl)amine

Guidance literature:

With triethylamine; In N,N-dimethyl-formamide; for 0.25h; Yield given. Yields of byproduct given; Heating;

upstream raw materials:

3-bromo-2-nitro-1-benzothiophene

3-trifluoromethylaniline

Refernces

• 1、 Guerrera, Francesco,Salerno, Loredana,Lamartina, Liliana,Spinelli, Domenico. "On the reaction between 3-bromo-2-nitrobenzothiophene and some amines: a novel aromatic nucleophilic substitution with rearrangement". . p. 1243 - 1246. Retrieved 2007/10/02.