3-Fluoro-4-methylbenzaldehyde

Base Information

• Chemical Name: 3-Fluoro-4-methylbenzaldehyde
• CAS No.: 177756-62-6
• Molecular Formula: C8H7 F O
• Molecular Weight: 138.141
• Hs Code.: 29130000
• European Community (EC) Number: 626-679-9
• DSSTox Substance ID: DTXSID80379105
• Nikkaji Number: J1.302.325E
• Wikidata: Q72474398
• ChEMBL ID: CHEMBL1650251
• Mol file: 177756-62-6.mol

Synonyms:3-Fluoro-4-methylbenzaldehyde;177756-62-6;3-fluoro-4-methyl-benzaldehyde;MFCD01631532;BENZALDEHYDE, 3-FLUORO-4-METHYL-;SCHEMBL229897;CHEMBL1650251;DTXSID80379105;3-fluoranyl-4-methyl-benzaldehyde;UFPBMVRONDLOGK-UHFFFAOYSA-N;CL8327;STL302103;3-Fluoro-4-methylbenzaldehyde, 98%;AKOS005258331;AM62285;CS-W018316;PS-9087;SY018906;A3940;F0792;FT-0615690;EN300-71981;A812293;J-011317;Z1079442530;InChI=1/C8H7FO/c1-6-2-3-7(5-10)4-8(6)9/h2-5H,1H

Chemical Property of 3-Fluoro-4-methylbenzaldehyde

Chemical Property:

• Appearance/Colour: pale yellow low-melting solid
• Vapor Pressure: 0.362mmHg at 25°C
• Refractive Index: n20/D 1.5245(lit.)
• Boiling Point: 198.3 °C at 760 mmHg
• Flash Point: 80.1 °C
• PSA: 17.07000
• Density: 1.133 g/mL at 25 °C(lit.)
• LogP: 1.94660
• Storage Temp.: under inert gas (nitrogen or Argon) at 2-8°C
• Sensitive.: Air Sensitive
• XLogP3: 1.8
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 138.048093005
• Heavy Atom Count: 10
• Complexity: 124

Purity/Quality:

98%,99%, ^*data from raw suppliers

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

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi
• Statements: 36/37/38
• Safety Statements: 26-36-37

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: CC1=C(C=C(C=C1)C=O)F

Technology Process of 3-Fluoro-4-methylbenzaldehyde

There total 6 articles about 3-Fluoro-4-methylbenzaldehyde 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: 87.0%

carbon monoxide (201230-82-2) + 2-fluoro-4-iodotoluene (39998-81-7) → 3-fluoro-4-methylbenzaldehyde (177756-62-6)

Guidance literature:

With triethylsilane; palladium diacetate; sodium hydrogencarbonate; sodium carbonate; at 20 ℃; for 48h; under 760.051 Torr;

DOI:10.1055/s-0036-1588930

Reference yield: 73.0%

4-methyl-benzaldehyde (104-87-0) → 2-fluoro-4-methylbenzaldehyde (146137-80-6) + 3-fluoro-4-methylbenzaldehyde (177756-62-6)

Guidance literature:

With fluorine; In acetonitrile; at 0 ℃; Inert atmosphere;

DOI:10.1021/op700194r

Reference yield: 60.0%

4-methyl-benzaldehyde (104-87-0) → 3-fluoro-4-methylbenzaldehyde (177756-62-6)

Guidance literature:

With sulfuric acid; fluorine; at 10 ℃; for 1.75h;

DOI:10.1016/S0022-1139(99)00238-9

upstream raw materials:

(3-fluoro-4-methylphenyl)methanol

4-methyl-benzaldehyde

3-fluoro-4-methyl-benzoic acid

2-Fluorotoluene

Downstream raw materials:

2-fluoro-4-cyanotoluene

1-(2-(4-((3-fluoro-4-methylbenzyl)amino)piperidin-1-yl)ethyl)-1,7-naphthyridin-2(1H)-one

1-[2-(4-{[(3-fluoro-4-methylphenyl)methyl]amino}-1-piperidinyl)ethyl]-7-(methyloxy)-1,5-naphthyridin-2(1H)-one

Refernces

• 1、 Chambers, Richard D.,Sandford, Graham,Trmcic, Jelena,Okazoe, Takashi. "Elemental fluorine. Part 21. (1) direct fluorination of benzaldehyde derivatives". . p. 339 - 344. Retrieved 2013/01/03.
• 2、 Chambers, Richard D.,Hutchinson, John,Sparrowhawk, Matthew E.,Sandford, Graham,Moilliet, John S.,Thomson, Julie. "Elemental fluorine Part 12. Fluorination of 1,4-disubstituted aromatic compounds". . p. 169 - 173. Retrieved 2007/10/03.