2-(Trifluoromethyl)nicotinamide

Base Information

• Chemical Name: 2-(Trifluoromethyl)nicotinamide
• CAS No.: 959108-47-5
• Molecular Formula: C7H5F3N2O
• Molecular Weight: 190.125
• DSSTox Substance ID: DTXSID20423737
• Wikidata: Q72512679
• Mol file: 959108-47-5.mol

Synonyms:2-(Trifluoromethyl)nicotinamide;959108-47-5;2-(trifluoromethyl)pyridine-3-carboxamide;2-(Trifluoromethyl)-3-pyridinecarboxamide;MFCD18379146;2-Trifluoromethyl-nicotinamide;SCHEMBL628397;DTXSID20423737;AKOS016007086;AS-9952;SB52718;AC-27109;SY096562;CS-0188490;A917185

Chemical Property of 2-(Trifluoromethyl)nicotinamide

Chemical Property:

• Boiling Point: 263℃
• PKA: 14.29±0.50(Predicted)
• Flash Point: 113℃
• PSA: 56.97000
• Density: 1.409
• LogP: 2.08350
• Storage Temp.: Sealed in dry,Room Temperature
• XLogP3: 0.6
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 1
• Exact Mass: 190.03539727
• Heavy Atom Count: 13
• Complexity: 204

Purity/Quality:

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

2-(Trifluoromethyl)nicotinamide 95% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of 2-(Trifluoromethyl)nicotinamide

There total 1 articles about 2-(Trifluoromethyl)nicotinamide 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:

→ 2-(trifluoromethyl)nicotinamide (959108-47-5)

Guidance literature:

Reference yield: 42.0%

2-(3,4-dimethoxy-5-nitrophenyl)-2-oxoethyl acetate + 2-(trifluoromethyl)nicotinamide (959108-47-5) → 4-(3,4-dimethoxy-5-nitrophenyl)-2-(2-(trifluoromethyl)pyridin-3-yl)oxazole (1391712-30-3)

Guidance literature:

2-(3,4-dimethoxy-5-nitrophenyl)-2-oxoethyl acetate; 2-(trifluoromethyl)nicotinamide; With boron trifluoride diethyl etherate; In xylene; for 18h; Reflux;

With sodium carbonate; In water; at 20 ℃;

Reference yield:

2-(trifluoromethyl)nicotinamide (959108-47-5) → (2-(trifluoromethyl)pyridin-3-yl)methanamine (1056162-06-1)

Guidance literature:

Multi-step reaction with 2 steps

1: triethylamine; trifluoroacetic anhydride / dichloromethane / 4 h / 20 °C

2: hydrogen / palladium 10% on activated carbon / acetic acid / 5 h / 20 °C / 760.05 Torr

With hydrogen; triethylamine; trifluoroacetic anhydride; palladium 10% on activated carbon; In dichloromethane; acetic acid;

Downstream raw materials:

4-(3,4-dimethoxy-5-nitrophenyl)-2-(2-(trifluoromethyl)pyridin-3-yl)oxazole

(2-(trifluoromethyl)pyridin-3-yl)methanamine

2-(trifluoromethyl)pyridine-3-carbonitrile

Refernces