3-Chloro-2-fluoro-5-(trifluoromethyl)benzoic acid

Base Information

• Chemical Name: 3-Chloro-2-fluoro-5-(trifluoromethyl)benzoic acid
• CAS No.: 129931-45-9
• Molecular Formula: C8H3ClF4O2
• Molecular Weight: 242.557
• Hs Code.: 2916399090
• European Community (EC) Number: 630-212-4
• DSSTox Substance ID: DTXSID10378686
• Wikidata: Q82168203
• Mol file: 129931-45-9.mol

Synonyms:3-Chloro-2-fluoro-5-(trifluoromethyl)benzoic acid;129931-45-9;3-Chloro-2-fluoro-5-trifluoromethyl-benzoic acid;SCHEMBL43365;3-CHLORO-2-FLUORO-5-(TRIFLUOROMETHYL)BENZOICACID;DTXSID10378686;MFCD01631509;AKOS005257761;AC-3934;PS-7551;CS-0108802;FT-0615330;A19980;D76856;2-Fluoro-3-chloro-5-trifluoromethyl-benzoic acid;3-chloro-2-fluoro-5-trifluoromethyl benzoic acid;3-Chloro-2-fluoro-5-(trifluoromethyl) benzoic acid;Benzoic acid, 3-chloro-2-fluoro-5-(trifluoromethyl)-

Chemical Property of 3-Chloro-2-fluoro-5-(trifluoromethyl)benzoic acid

Chemical Property:

• Vapor Pressure: 0.00868mmHg at 25°C
• Melting Point: 89-91°C
• Boiling Point: 254.9 °C at 760 mmHg
• Flash Point: 108 °C
• PSA: 37.30000
• Density: 1.599g/cm³
• LogP: 3.19610
• Storage Temp.: 2-8°C
• Solubility.: Soluble in most organic solvents, basic aqueous solutions.
• XLogP3: 3.1
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 1
• Exact Mass: 241.9757697
• Heavy Atom Count: 15
• Complexity: 256

Purity/Quality:

98%min ^*data from raw suppliers

3-Chloro-2-fluoro-5-(trifluoromethyl)benzoicAcid ^*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

Useful:

• Canonical SMILES: C1=C(C=C(C(=C1C(=O)O)F)Cl)C(F)(F)F

Technology Process of 3-Chloro-2-fluoro-5-(trifluoromethyl)benzoic acid

There total 3 articles about 3-Chloro-2-fluoro-5-(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: 93.8%

3-chloro-2-fluoro-5-(trifluoromethyl)benzaldehyde (261763-02-4) → 3-chloro-2-fluoro-5-(trifluoromethyl)benzoic acid (129931-45-9)

Guidance literature:

3-chloro-2-fluoro-5-(trifluoromethyl)benzaldehyde; With potassium permanganate; In water; acetone; for 0.5h;

With hydrogenchloride; In water; pH=1; Product distribution / selectivity;

Reference yield: 77.3%

carbon dioxide (124-38-9,18923-20-1) + 3-chloro-4-fluoro benzotrifluoride (78068-85-6) → 3-chloro-2-fluoro-5-(trifluoromethyl)benzoic acid (129931-45-9)

Guidance literature:

3-chloro-4-fluoro benzotrifluoride; With n-butyllithium; diisopropylamine; In tetrahydrofuran; hexane; at -78 - -73 ℃; for 1.41667h;

carbon dioxide; In tetrahydrofuran; hexane; at -78 - -75 ℃; for 1h;

With hydrogenchloride; water; In tetrahydrofuran; hexane; at -4 ℃; for 0.5h; Product distribution / selectivity;

Reference yield:

1,3-dichloro-2-fluoro-5-(trifluoromethyl)benzene (77227-81-7) → 3-chloro-2-fluoro-5-(trifluoromethyl)benzoic acid (129931-45-9)

Guidance literature:

With hydrogenchloride; nitrogen; In diethyl ether; pentane;

upstream raw materials:

1,3-dichloro-2-fluoro-5-(trifluoromethyl)benzene

3-chloro-2-fluoro-5-(trifluoromethyl)benzaldehyde

carbon dioxide

3-chloro-4-fluoro benzotrifluoride

Downstream raw materials:

3-chloro-2-fluoro-5-(trifluoromethyl)-benzamide

3-chloro-2-fluoro-5-trifluoromethyl-benzoate dicyclohexyl-ammonium

(3-chloro-2-fluoro-5-(trifluoromethyl)phenyl)methanol

C₁₆H₉ClF₄S

Refernces

• 1、 -. "Halogenated trifluoromethylbenzenes". . . Retrieved 2008/06/13.