3-Fluoro-4-nitrotoluene

Base Information

• Chemical Name: 3-Fluoro-4-nitrotoluene
• CAS No.: 446-34-4
• Molecular Formula: C7H6FNO2
• Molecular Weight: 155.129
• Hs Code.: 29049090
• European Community (EC) Number: 207-166-5
• NSC Number: 25756
• DSSTox Substance ID: DTXSID6060002
• Nikkaji Number: J196.142J
• Wikidata: Q72475480
• Mol file: 446-34-4.mol

Synonyms:(2-hydroxypropyl)-gamma-cyclodextrin;hydroxypropyl gamma-cyclodextrin

Chemical Property of 3-Fluoro-4-nitrotoluene

Chemical Property:

• Appearance/Colour: white to light yellow crystal powder
• Melting Point: 52-55 °C(lit.)
• Boiling Point: 258.6 °C at 760 mmHg
• Flash Point: 104.1 °C
• PSA: 45.82000
• Density: 1.274 g/cm³
• LogP: 2.56550
• Storage Temp.: Sealed in dry,Room Temperature
• Water Solubility.: Insoluble in water
• XLogP3: 2.2
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 155.03825660
• Heavy Atom Count: 11
• Complexity: 157

Purity/Quality:

98% ^*data from raw suppliers

3-Fluoro-4-nitrotoluene ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xn, Xi
• Hazard Codes: Xn,Xi
• Statements: 20/21/22-36/37/38
• Safety Statements: 26-36/37-45-37-28A-24/25

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: CC1=CC(=C(C=C1)[N+](=O)[O-])F
• Uses: 3-Fluoro-4-nitrotoluene has been used in the preparation of IκB kinase (IKK) inhibitor, BMS [N1-(1,8-dimethylimidazo[1,2-a]quinolin-4-yl)-ethane-1,2-diamine].

Technology Process of 3-Fluoro-4-nitrotoluene

There total 6 articles about 3-Fluoro-4-nitrotoluene 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:

m-Fluorotoluene (352-70-5) → 5-Fluoro-2-nitrotoluene (446-33-3) + 2-fluoro-4-methyl-1-nitrobenzene (446-34-4)

Guidance literature:

With molecular sieve; nitric acid; acetic anhydride; for 0.5h; Yield given; Yields of byproduct given. Title compound not separated from byproducts;

DOI:10.1021/jo981557o

Reference yield:

nitro acetate (591-09-3) + m-Fluorotoluene (352-70-5) → 5-Fluoro-2-nitrotoluene (446-33-3) + 2-fluoro-4-methyl-1-nitrobenzene (446-34-4)

Guidance literature:

With acetic acid;

Reference yield:

m-Fluorotoluene (352-70-5) + nitric acid (7697-37-2,78989-43-2) → 5-Fluoro-2-nitrotoluene (446-33-3) + 2-fluoro-4-methyl-1-nitrobenzene (446-34-4)

Guidance literature:

upstream raw materials:

nitro acetate

m-Fluorotoluene

nitric acid

5-methyl-2-nitroaniline

Downstream raw materials:

2-fluoro-4-methylaniline

3-fluoro-4-nitrobenzoic acid

N-(2-fluoro-4-methylphenyl)acetamide

1-Methyl-3-(5-methyl-2-nitro-phenylamino)-1H-pyrazole-4-carboxylic acid ethyl ester

Refernces

• 1、 Smith, Keith,Musson, Adam,DeBoos, Gareth A.. "A novel method for the nitration of simple aromatic compounds". . p. 8448 - 8454. Retrieved 2007/10/03.
• 2、 -. "Thieno[3,2-b]-[1,5]benzodiazepines". . . Retrieved 2008/06/13.