3-Fluorotoluene

Base Information

• Chemical Name: 3-Fluorotoluene
• CAS No.: 352-70-5
• Molecular Formula: C7H7F
• Molecular Weight: 110.131
• Hs Code.: 29036990
• European Community (EC) Number: 206-524-8
• NSC Number: 8860
• UN Number: 2388
• UNII: F72W445DQ0
• DSSTox Substance ID: DTXSID2059855
• Nikkaji Number: J61.495E
• Wikidata: Q27277748
• Pharos Ligand ID: C7K1Z98NQLD6
• ChEMBL ID: CHEMBL345698
• Mol file: 352-70-5.mol

Synonyms:3-Fluorotoluene;1-Fluoro-3-methylbenzene;352-70-5;M-FLUOROTOLUENE;Benzene, 1-fluoro-3-methyl-;Toluene, m-fluoro-;1-Fluoro-3-methyl-benzene;1-Methyl-3-fluorobenzene;3-Fluorobenzyl radical;UNII-F72W445DQ0;CHEMBL345698;F72W445DQ0;NSC 8860;NSC-8860;EINECS 206-524-8;EC 206-524-8;2599-73-7;meta-Fluorotoluene;Benzyl, m-fluoro-;FTO (CHRIS Code);3-Fluorotoluene, 99%;Methyl, (3-fluorophenyl)-;SCHEMBL11881;M-FLUOROTOLUENE [MI];1-fluoranyl-3-methyl-benzene;DTXSID2059855;NSC8860;BDBM50008564;MFCD00000339;STL301893;AKOS000119943;AM86893;PS-11961;F0040;FT-0628938;EN300-19503;m-Fluorotoluene [UN2388] [Flammable liquid];A822704;J-504630;Q27277748;F0001-1021;Z104474044;3-(METHOXYCARBONYL)-1,2,2-TRIMETHYLCYCLOPENTANE-1-CARBOXYLICACID

Chemical Property of 3-Fluorotoluene

Chemical Property:

• Appearance/Colour: clear colorless to light yellow liquid
• Vapor Pressure: 20.1mmHg at 25°C
• Melting Point: -87 °C
• Refractive Index: n20/D 1.469(lit.)
• Boiling Point: 118.2 °C at 760 mmHg
• Flash Point: 9.4 °C
• PSA: 0.00000
• Density: 1.001 g/cm³
• LogP: 2.13410
• Storage Temp.: Store below +30°C.
• Water Solubility.: immiscible
• XLogP3: 2.7
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 0
• Exact Mass: 110.053178385
• Heavy Atom Count: 8
• Complexity: 70.8
• Transport DOT Label: Flammable Liquid

Purity/Quality:

99% ^*data from raw suppliers

3-Fluorotoluene >99.0%(GC) ^*data from reagent suppliers

Safty Information:

• Pictogram(s): F, Xi
• Hazard Codes: F,Xi
• Statements: 11-36/37/38
• Safety Statements: 16-26-36-37/39

MSDS Files:

SDS file from LookChem

Useful:

• Chemical Classes: Other Classes -> Halogenated Monoaromatics
• Canonical SMILES: CC1=CC(=CC=C1)F
• Uses: 3-Fluorotoluene was used in gas phase selective synthesis of 3-fluorobenzaldehyde. It was used in generation of tolyl cations by chemical ionization in mass spectrometry.

Technology Process of 3-Fluorotoluene

There total 61 articles about 3-Fluorotoluene 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: 66.0%

potassium trifluoro(3-methylphenyl)borate → m-Fluorotoluene (352-70-5)

Guidance literature:

With lithium hydroxide monohydrate; silver trifluoromethanesulfonate; Selectfluor; In ethyl acetate; at 55 ℃; Sealed tube;

DOI:10.1016/j.tet.2014.10.055

Reference yield: 43.0%

lead(IV) tetraacetate (546-67-8) + trifluoroborane diethyl ether (109-63-7) + toluene (108-88-3,15644-74-3,16713-13-6) → p-fluorotoluene (352-32-9) + 2-Fluorotoluene (95-52-3) + m-Fluorotoluene (352-70-5)

Guidance literature:

mercury(II) diacetate; Stirring of toluene in BF3*Et2O contg. Pb(OAc)4 and overnight at room temp.; GC anal. 13% recovery of toluene.;

DOI:10.1039/C39900001065

Reference yield: 13.9%

2-methylchlorobenzene (95-49-8) → p-fluorotoluene (352-32-9) + 2-Fluorotoluene (95-52-3) + m-Fluorotoluene (352-70-5)

Guidance literature:

With silver fluoride; at 350 ℃; Product distribution / selectivity; Gas phase;

upstream raw materials:

1-amino-3-methylbenzene

fluorobenzene

Methyl fluoride

Chlorodifluoromethane

Downstream raw materials:

2-(2-fluoro-4-methyl-benzoyl)-benzoic acid

1-tert-butyl-3-fluoro-5-methyl-benzene

5-Fluoro-2-nitrotoluene

2-fluoro-4-methyl-1-nitrobenzene

Refernces

• 1、 Xu, Peng,López-Rojas, Priscila,Ritter, Tobias. "Radical Decarboxylative Carbometalation of Benzoic Acids: A Solution to Aromatic Decarboxylative Fluorination". supporting information. p. 5349 - 5354. Retrieved 2021/05/05.
• 2、 Crovak, Robert A.,Hoover, Jessica M.. "A Predictive Model for the Decarboxylation of Silver Benzoate Complexes Relevant to Decarboxylative Coupling Reactions". . p. 2434 - 2437. Retrieved 2018/02/28.