N-Isopropyl 3-fluorobenzamide

Base Information

• Chemical Name: N-Isopropyl 3-fluorobenzamide
• CAS No.: 459218-95-2
• Molecular Formula: C10H12FNO
• Molecular Weight: 181.2067832
• Hs Code.: 2924299090
• DSSTox Substance ID: DTXSID50404256
• Wikidata: Q82208349
• Mol file: 459218-95-2.mol

Synonyms:459218-95-2;N-ISOPROPYL 3-FLUOROBENZAMIDE;3-Fluoro-N-isopropylbenzamide;3-fluoro-N-propan-2-ylbenzamide;SCHEMBL13702132;DTXSID50404256;MFCD01341858;AKOS002944921;BS-23772;A872314

Chemical Property of N-Isopropyl 3-fluorobenzamide

Chemical Property:

• PSA: 32.59000
• LogP: 2.53870
• Storage Temp.: 2-8°C
• XLogP3: 2.7
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 181.090292168
• Heavy Atom Count: 13
• Complexity: 182

Purity/Quality:

95% ^*data from raw suppliers

N-Isopropyl3-fluorobenzamide ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of N-Isopropyl 3-fluorobenzamide

There total 2 articles about N-Isopropyl 3-fluorobenzamide 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: 88.0%

C13H17ClFNO → 3-fluoro-N-isopropylbenzamide (459218-95-2)

Guidance literature:

With sodium lauryl sulfate; [7-(dimethylamino)phenothiazin-3-ylidene]dimethylazanium chloride; N-butylamine; In water monomer; at 40 ℃; for 20h; Inert atmosphere; Irradiation;

DOI:10.1021/acscatal.2c00468

Reference yield: 81.0%

isopropylamine (75-31-0) + 3-fluorobenzoyl chloride (1711-07-5) → 3-fluoro-N-isopropylbenzamide (459218-95-2)

Guidance literature:

With potassium carbonate; In diethyl ether; at 0 - 20 ℃;

DOI:10.1002/adsc.201800133

Reference yield: 85.0%

3-fluoro-N-isopropylbenzamide (459218-95-2) + methyl vinyl ketone (78-94-4,25038-87-3) → 3-fluoro-N-isopropyl-2-(3-oxobutyl)benzamide

Guidance literature:

With silver hexafluoroantimonate; carbonyl(η-5-cyclopentadienyl)diiodocobalt(III); cesium acetate; In chloroform; at 80 ℃; for 18h; regioselective reaction;

DOI:10.1002/chem.201705785

upstream raw materials:

isopropylamine

3-fluorobenzoyl chloride

Downstream raw materials:

C₁₀H₁₁ClFNO

C₁₀H₁₁ClFNO

C₁₀H₁₀Cl₂FNO

Refernces

• 1、 Chirila, Paula G.,Skibinski, Lauren,Miller, Keith,Hamilton, Alex,Whiteoak, Christopher J.. "Towards a Sequential One-Pot Preparation of 1,2,3-Benzotriazin-4(3H)-ones Employing a Key Cp*Co(III)-catalyzed C?H Amidation Step". supporting information. p. 2324 - 2332. Retrieved 2018/04/30.