4-Fluoro-2-(trifluoromethyl)benzoic acid

Base Information

• Chemical Name: 4-Fluoro-2-(trifluoromethyl)benzoic acid
• CAS No.: 141179-72-8
• Molecular Formula: C8H4F4O2
• Molecular Weight: 208.112
• Hs Code.: 29163990
• European Community (EC) Number: 626-641-1
• DSSTox Substance ID: DTXSID90350849
• Nikkaji Number: J524.684I
• Wikidata: Q72477315
• Mol file: 141179-72-8.mol

Synonyms:4-Fluoro-2-(trifluoromethyl)benzoic acid;141179-72-8;Benzoic acid, 4-fluoro-2-(trifluoromethyl)-;MFCD00040982;4-fluoro-2-trifluoromethylbenzoic acid;4-fluoro-2-(trifluoromethyl)benzoicacid;4-fluoro-2-(trifluoromethyl) benzoic acid;alpha,alpha,alpha,4-Tetrafluoro-o-toluic Acid;4-fluoro-2(trifluoromethyl)benzoic acid;SCHEMBL334641;JUHPDXOIGLHXTC-UHFFFAOYSA-;DTXSID90350849;BCP26763;CK2236;2-trifluoromethyl-4-fluorobenzoic acid;AKOS005255850;AC-3992;CS-W015235;PS-8049;SY013105;AM20060118;F0577;FT-0618446;EN300-69980;4-Fluoro-2-(trifluoromethyl)benzoic acid, 98%;4-Fluoro-2-(trifluoromethyl)benzoic acid, 97+%;J-007468;Z1123696306;InChI=1/C8H4F4O2/c9-4-1-2-5(7(13)14)6(3-4)8(10,11)12/h1-3H,(H,13,14)

Chemical Property of 4-Fluoro-2-(trifluoromethyl)benzoic acid

Chemical Property:

• Appearance/Colour: slightly yellow needle-like crystalline powder
• Vapor Pressure: 0.0224mmHg at 25°C
• Melting Point: 121-124 °C(lit.)
• Boiling Point: 239 °C at 760 mmHg
• PKA: 3.17±0.36(Predicted)
• Flash Point: 98.3 °C
• PSA: 37.30000
• Density: 1.489 g/cm³
• LogP: 2.54270
• Storage Temp.: Sealed in dry,Room Temperature
• Solubility.: soluble in Methanol
• XLogP3: 2.4
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 1
• Exact Mass: 208.01474201
• Heavy Atom Count: 14
• Complexity: 226

Purity/Quality:

98% ^*data from raw suppliers

4-Fluoro-2-(trifluoromethyl)benzoic acid ^*data from reagent suppliers

Safty Information:

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

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: C1=CC(=C(C=C1F)C(F)(F)F)C(=O)O

Technology Process of 4-Fluoro-2-(trifluoromethyl)benzoic acid

There total 4 articles about 4-Fluoro-2-(trifluoromethyl)benzoic acid 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: 90.0%

carbon dioxide (124-38-9,18923-20-1) + 1-bromo-4-fluoro-2-(trifluoromethyl)benzene (40161-55-5) → 4-fluoro-2-trifluoromethylbenzoic acid (141179-72-8)

Guidance literature:

1-bromo-4-fluoro-2-(trifluoromethyl)benzene; With iodine; magnesium; In tetrahydrofuran; at 50 ℃; for 1h; Inert atmosphere; Cooling;

carbon dioxide; In tetrahydrofuran; at 5 - 25 ℃; for 2h; Solvent; Temperature; Inert atmosphere;

Reference yield:

→ 4-fluoro-2-trifluoromethylbenzoic acid (141179-72-8)

Guidance literature:

Reference yield:

→ [4-(3-Methyl-1H-pyrazol-1-yl)-2-(trifluoromethy)l-phenyl]-(6,11-dihydro-5H-pvrido[2,3-b][1,5]benzodiazepin-6-yl)-methanone + 4-fluoro-2-trifluoromethylbenzoic acid (141179-72-8)

Guidance literature:

upstream raw materials:

carbon dioxide

1-bromo-4-fluoro-2-(trifluoromethyl)benzene

Downstream raw materials:

2-trifluoromethyl-4-fluorobenzoyl chloride

tert-butyl 4-fluoro-2-trifluoromethylbenzoic acid

(6,11-dihydro-5H-pyrido[2,3-b][1,5]benzodiazepin-6-yl)-(4-fluoro-2-trifluoromethyl-phenyl)-methanone