2-(TRIFLUOROMETHYL)NICOTINALDEHYDE

Base Information

• Chemical Name: 2-(TRIFLUOROMETHYL)NICOTINALDEHYDE
• CAS No.: 116308-35-1
• Molecular Formula: C7H4 F3 N O
• Molecular Weight: 175.11
• Hs Code.: 2933399990
• DSSTox Substance ID: DTXSID50563716
• Nikkaji Number: J3.296.043J
• Wikidata: Q72512674
• Mol file: 116308-35-1.mol

Synonyms:2-Trifluoromethylpyridine-3-carboxaldehyde;2-(Trifluoromethyl)nicotinaldehyde;2-Trifluoromethyl-pyridine-3-carbaldehyde;

Chemical Property of 2-(TRIFLUOROMETHYL)NICOTINALDEHYDE

Chemical Property:

• Vapor Pressure: 0.22mmHg at 25°C
• Refractive Index: 1.476
• Boiling Point: 207.9 °C at 760 mmHg
• PKA: -1.25±0.22(Predicted)
• Flash Point: 79.5 °C
• PSA: 29.96000
• Density: 1.369g/cm³
• LogP: 1.91290
• Storage Temp.: under inert gas (nitrogen or Argon) at 2-8°C
• XLogP3: 1.2
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 1
• Exact Mass: 175.02449824
• Heavy Atom Count: 12
• Complexity: 169

Purity/Quality:

97% ^*data from raw suppliers

2-(Trifluoromethyl)nicotinaldehyde ^*data from reagent suppliers

Safty Information:

• Pictogram(s): T
• Hazard Codes: T

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of 2-(TRIFLUOROMETHYL)NICOTINALDEHYDE

There total 10 articles about 2-(TRIFLUOROMETHYL)NICOTINALDEHYDE 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: 99.57%

3-(1,3-dioxolan-2-yl)-2-trifluoromethylpyridine → 2-(trifluoromethyl)-3-pyridinecarboxaldehyde (116308-35-1)

Guidance literature:

With hydrogenchloride; In toluene; at 60 ℃; for 7h; Sealed tube;

Reference yield: 76.0%

(2-(trifluoromethyl)pyridin-3-yl)methanol (131747-57-4) → 2-(trifluoromethyl)-3-pyridinecarboxaldehyde (116308-35-1)

Guidance literature:

With phosphoric acid; dimethyl sulfoxide; dicyclohexyl-carbodiimide; for 1.5h; Ambient temperature;

DOI:10.1248/cpb.38.2446

Reference yield:

(1,10-phenanthroline)(trifluoromethyl)copper (I) + 2-bromopyridine-3-carboxaldehyde (128071-75-0) → 2-(trifluoromethyl)-3-pyridinecarboxaldehyde (116308-35-1)

Guidance literature:

In N,N-dimethyl-formamide; at 80 ℃; for 8h; Sealed tube; Inert atmosphere;

DOI:10.1021/ol500422t

upstream raw materials:

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

ethyl 2-(trifluoromethyl)pyridine-3-carboxylate

3-methylpyridin-2-ylamine

2-bromo-3-picoline

Downstream raw materials:

methyl 4-(trifluoromethyl)-1H-pyrrolo[3,2-c]pyridine-2-carboxylate

2-(N-Benzyl-N-methylamino)ethyl Methyl 4-(2-Trifluoromethyl-3-pyridyl)-1,4-dihydro-2,6-dimethyl-3,5-pyridinedicarboxylate

2',6'-Dimethyl-2-trifluoromethyl-1',4'-dihydro-[3,4']bipyridinyl-3',5'-dicarboxylic acid 5'-{2-[4-(4-benzhydryl-piperazin-1-yl)-phenyl]-ethyl} ester 3'-methyl ester

2-(p-Dibenzylaminophenyl)ethyl methyl 2,6-dimethyl-4-(2-trifluoromethyl-pyridin-3-yl)-1,4-dihydropyridine-3,5-dicarboxylate