4-(Trifluoromethoxy)benzoic acid

Base Information

• Chemical Name: 4-(Trifluoromethoxy)benzoic acid
• CAS No.: 330-12-1
• Molecular Formula: C8H5F3O3
• Molecular Weight: 206.121
• Hs Code.: 29189900
• European Community (EC) Number: 206-352-3
• DSSTox Substance ID: DTXSID20186633
• Nikkaji Number: J193.758H
• Wikidata: Q72511294
• ChEMBL ID: CHEMBL316498
• Mol file: 330-12-1.mol

Synonyms:4-(Trifluoromethoxy)benzoic acid;330-12-1;p-Trifluoromethoxybenzoic acid;Benzoic acid, 4-(trifluoromethoxy)-;4-Trifluoromethoxy-benzoic acid;p-Carboxyphenyl trifluoromethyl ether;4-trifluoromethoxybenzoic acid;EINECS 206-352-3;MFCD00002541;alpha,alpha,alpha-Trifluoro-p-anisic Acid;SCHEMBL219654;CHEMBL316498;IFLab1_006322;IFLab2_000032;p-(Trifluoromethoxy)benzoic Acid;DTXSID20186633;HMS1429P08;BBL011906;STK802602;4-[(trifluoromethyl)oxy]benzoic acid;AKOS000120454;AC-1165;BS-4163;CS-W015349;4-(Trifluoromethoxy)benzoic acid, 96%;IDI1_019058;SY016915;AM20060103;FT-0616879;T1400;EN300-17233;W-106795;Z56899155;F0291-0628;F1575-0074;M4F

Chemical Property of 4-(Trifluoromethoxy)benzoic acid

Chemical Property:

• Appearance/Colour: white to light yellow crystal powder
• Vapor Pressure: 0.0373mmHg at 25°C
• Melting Point: 150-154 °C(lit.)
• Refractive Index: 1.478
• Boiling Point: 230.207 °C at 760 mmHg
• PKA: 3.85±0.10(Predicted)
• Flash Point: 93.026 °C
• PSA: 46.53000
• Density: 1.448 g/cm³
• LogP: 2.28340
• Storage Temp.: Sealed in dry,Room Temperature
• Solubility.: Chloroform, Methanol
• XLogP3: 3.2
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 2
• Exact Mass: 206.01907850
• Heavy Atom Count: 14
• Complexity: 206

Purity/Quality:

99% ^*data from raw suppliers

4-(Trifluoromethoxy)benzoic Acid ^*data from reagent suppliers

Safty Information:

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

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=CC=C1C(=O)O)OC(F)(F)F
• Uses: 4-(Trifluoromethoxy)benzoic Acid is a substituted benzoic acid used in the preparation of a various biologically active compounds such as antifungal and antimalarial agents.

Technology Process of 4-(Trifluoromethoxy)benzoic acid

There total 17 articles about 4-(Trifluoromethoxy)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: 98.0%

4-(trifluoromethoxy)benzonitrile (332-25-2) → 4-trifluoromethoxybenzoic acid (330-12-1)

Guidance literature:

With sulfuric acid; water; acetic acid; at 120 ℃;

Reference yield: 96.0%

4-trifluoromethoxybenzyl alcohol (1736-74-9) → 4-trifluoromethoxybenzoic acid (330-12-1)

Guidance literature:

With oxygen; at 120 ℃; for 9h; Green chemistry;

DOI:10.1039/c8gc00223a

Reference yield: 95.0%

carbon dioxide (124-38-9,18923-20-1) + 1-bromo-4-(trifluoromethoxy)benzene (407-14-7) → 4-trifluoromethoxybenzoic acid (330-12-1)

Guidance literature:

1-bromo-4-(trifluoromethoxy)benzene; With n-butyllithium; In diethyl ether; hexane; at -75 ℃; for 0.75h;

carbon dioxide; In diethyl ether; hexane; at -78 ℃; Further stages.;

DOI:10.1002/1099-0690(200102)2001:4<691::AID-EJOC691>3.0.CO;2-A

upstream raw materials:

carbon dioxide

1-bromo-4-(trifluoromethoxy)benzene

4-(trifluoromethoxy)benzonitrile

4-trifluoromethoxybenzyl bromide

Downstream raw materials:

4-(trifluoromethoxy)benzoyl chloride

Bis-(4-trifluoromethoxybenzoyl) Peroxide

4-trifluoromethoxybenzamide

1-[4-(trifluoromethoxy)phenyl]ethan-1-one

Refernces

• 1、 Benaissa, Idir,Gajda, Katarzyna,Vendier, Laure,Lugan, No?l,Kajetanowicz, Anna,Grela, Karol,Michelet, Véronique,César, Vincent,Bastin, Stéphanie. "An Anionic, Chelating C(sp3)/NHC ligand from the Combination of an N-heterobicyclic Carbene and Barbituric Heterocycle". . p. 3223 - 3234. Retrieved 2021/09/30.
• 2、 Ou, Jinhua,Tan, Hong,He, Saiyu,Wang, Wei,Hu, Bonian,Yu, Gang,Liu, Kaijian. "1,2-Dibutoxyethane-Promoted Oxidative Cleavage of Olefins into Carboxylic Acids Using O2 under Clean Conditions". . p. 14974 - 14982. Retrieved 2021/10/25.