2-Fluoro-5-nitrotoluene

Base Information

• Chemical Name: 2-Fluoro-5-nitrotoluene
• CAS No.: 455-88-9
• Molecular Formula: C7H6FNO2
• Molecular Weight: 155.129
• Hs Code.: 29049090
• European Community (EC) Number: 207-251-7
• DSSTox Substance ID: DTXSID9060021
• Nikkaji Number: J56F
• Wikidata: Q72475462
• Mol file: 455-88-9.mol

Synonyms:2-Fluoro-5-nitrotoluene;455-88-9;1-Fluoro-2-methyl-4-nitrobenzene;Benzene, 1-fluoro-2-methyl-4-nitro-;4-fluoro-3-methylnitrobenzene;Toluene, 2-fluoro-5-nitro-;1-fluoro-2-methyl-4-nitro-benzene;5-nitro-2-fluorotoluene;3-Methyl-4-fluoronitrobenzene;EINECS 207-251-7;2-fluoro-5-nitro-toluene;5-nitro-2-fluoro toluene;2-Methyl-4-nitrofluorobenzene;SCHEMBL165419;4-fluoro-3-methyl nitrobenzene;4-fluoro-3-methyl-nitrobenzene;DTXSID9060021;2-Fluoro-5-nitrotoluene, 99%;XUCYJGMIICONES-UHFFFAOYSA-;4-fluoro-3-methyl-1-nitrobenzene;CK1191;MFCD00007284;1-Fluoro-2-methyl-4-nitrobenzene #;AKOS005063604;AC-9830;AM61539;CS-W020035;GS-3311;A7179;F0276;FT-0612372;EN300-49150;W-106127

Chemical Property of 2-Fluoro-5-nitrotoluene

Chemical Property:

• Appearance/Colour: white to light yellow crystal powder
• Vapor Pressure: 0.147mmHg at 25°C
• Melting Point: 38-40 °C(lit.)
• Refractive Index: 1.53
• Boiling Point: 223 °C at 760 mmHg
• Flash Point: 105 °C
• PSA: 45.82000
• Density: 1.274 g/cm³
• LogP: 2.56550
• Storage Temp.: Keep in dark place,Sealed in dry,Room Temperature
• XLogP3: 2.8
• 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:

99% ^*data from raw suppliers

1-Fluoro-2-methyl-4-nitrobenzene ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xn, Xi
• Hazard Codes: Xn,Xi
• Statements: 20/21/22-36/37/38
• Safety Statements: 26-36-36/37/39-22

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: CC1=C(C=CC(=C1)[N+](=O)[O-])F

Technology Process of 2-Fluoro-5-nitrotoluene

There total 15 articles about 2-Fluoro-5-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: 95.0%

→ 5-nitro-2-fluorotoluene (455-88-9)

Guidance literature:

With potassium fluoride; In water; dimethyl sulfoxide; at 20 ℃;

Reference yield: 90.0%

1-chloro-2-methyl-4-nitrobenzene (13290-74-9) → 5-nitro-2-fluorotoluene (455-88-9)

Guidance literature:

With silver fluoride; bis[(trimethylsilyl)methyl](1,5-cyclooctadiene)palladium(II); dicyclohexyl-(2′,4′,6′-triisopropyl-3,6-dimethoxy-[1,1′-biphenyl]-2-yl)phosphine; In toluene; at 150 ℃; for 12h; Sealed tube;

Reference yield: 88.0%

2-Fluorotoluene (95-52-3) → 5-nitro-2-fluorotoluene (455-88-9)

Guidance literature:

With 2C₂H₃F₃O*BF₃; potassium nitrate; at 20 ℃; for 5h;

DOI:10.1021/jo0604181

upstream raw materials:

2-Fluorotoluene

1-chloro-2-methyl-4-nitrobenzene

1-methyl-3-nitrobenzene

1-methyl-4-nitrobenzene

Downstream raw materials:

3-methyl-4-(1-adamantyloxy)-nitrobenzene

1-(2-Methyl-4-nitro-phenyl)-1H-imidazole

2-Methyl-2-(2-methyl-4-nitro-phenyl)-malonic acid diethyl ester

1-fluoro-2-(fluoromethyl)-4-nitrobenzene

Refernces

• 1、 Budinská, Alena,Katayev, Dmitry,Passera, Alessandro,Zhang, Kun. "N-Nitroheterocycles: Bench-Stable Organic Reagents for Catalytic Ipso-Nitration of Aryl- And Heteroarylboronic Acids". supporting information. . Retrieved 2020/03/30.
• 2、 Samant, Bhupesh S.,Bhagwat, Sunil S.. "A novel improvement in ArLPdF catalytic fluorination of aromatic compounds". experimental part. p. 191 - 194. Retrieved 2012/01/05.