3-chloro-5-(trifluoromethyl)benzoic Acid

Base Information

• Chemical Name: 3-chloro-5-(trifluoromethyl)benzoic Acid
• CAS No.: 53985-49-2
• Molecular Formula: C8H4ClF3O2
• Molecular Weight: 224.567
• Hs Code.: 2916399090
• European Community (EC) Number: 629-947-3
• DSSTox Substance ID: DTXSID90396641
• Wikidata: Q72460197
• Mol file: 53985-49-2.mol

Synonyms:3-chloro-5-(trifluoromethyl)benzoic Acid;53985-49-2;3-Chloro-5-(trifluoromethyl)benzoicacid;MFCD04115846;3-Chloro-5-trifluoromethyl-benzoic acid;SCHEMBL978457;DTXSID90396641;AKOS005256884;3-Chloro-5-trifluoromethylbenzoic acid;AB20627;AM61561;CS-W003189;PS-7790;AC-26031;SY023635;FT-0692117;Benzoic acid, 3-chloro-5-(trifluoromethyl)-;EN300-52921;A20246

Chemical Property of 3-chloro-5-(trifluoromethyl)benzoic Acid

Chemical Property:

• Vapor Pressure: 0.00548mmHg at 25°C
• Melting Point: 98-101℃
• Refractive Index: 1.495
• Boiling Point: 263℃
• Flash Point: 113℃
• PSA: 37.30000
• Density: 1.523
• LogP: 3.05700
• Storage Temp.: Sealed in dry,Room Temperature
• Water Solubility.: Soluble in water.
• XLogP3: 3
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 1
• Exact Mass: 223.9851915
• Heavy Atom Count: 14
• Complexity: 229

Purity/Quality:

97% ^*data from raw suppliers

3-Chloro-5-(trifluoromethyl)benzoicAcid ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=C(C=C(C=C1C(F)(F)F)Cl)C(=O)O
• Uses: 2-Chloro-5-(trifluoromethyl)benzoic acid may be used as surrogate standard to investigate the exposure and home contamination in urine and hand wipe samples collected from farmers.

Technology Process of 3-chloro-5-(trifluoromethyl)benzoic Acid

There total 3 articles about 3-chloro-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:

3-amino-5-(trifluoromethyl)benzoic acid (328-68-7) → 3-chloro-5-(trifluoromethyl)benzoic acid (53985-49-2)

Guidance literature:

3-amino-5-(trifluoromethyl)benzoic acid; With tert.-butylnitrite; copper(l) chloride; In acetonitrile; at 45 - 50 ℃; for 0.5h;

With hydrogenchloride; water; In acetonitrile; at 10 ℃; for 0.166667h;

Reference yield:

3-(trifluoromethyl)benzoic acid (454-92-2) → 3-chloro-5-(trifluoromethyl)benzoic acid (53985-49-2)

Guidance literature:

Multi-step reaction with 3 steps

1.1: sulfuric acid; nitric acid / 4 h / 0 - 35 °C

2.1: hydrogen / palladium 10% on activated carbon / ethanol / 7 h / 20 °C / 760.05 Torr

3.1: tert.-butylnitrite; copper(l) chloride / acetonitrile / 0.5 h / 45 - 50 °C

3.2: 0.17 h / 10 °C

With tert.-butylnitrite; sulfuric acid; hydrogen; nitric acid; copper(l) chloride; palladium 10% on activated carbon; In ethanol; acetonitrile;

Reference yield:

3-nitro-5-trifluoromethyl-benzoic acid (328-80-3) → 3-chloro-5-(trifluoromethyl)benzoic acid (53985-49-2)

Guidance literature:

Multi-step reaction with 2 steps

1.1: hydrogen / palladium 10% on activated carbon / ethanol / 7 h / 20 °C / 760.05 Torr

2.1: tert.-butylnitrite; copper(l) chloride / acetonitrile / 0.5 h / 45 - 50 °C

2.2: 0.17 h / 10 °C

With tert.-butylnitrite; hydrogen; copper(l) chloride; palladium 10% on activated carbon; In ethanol; acetonitrile;

upstream raw materials:

3-amino-5-(trifluoromethyl)benzoic acid

3-(trifluoromethyl)benzoic acid

3-nitro-5-trifluoromethyl-benzoic acid

Downstream raw materials:

3-chloro-N-methoxy-N-methyl-5-(trifluoromethyl)benzamide

C₂₆H₁₉ClF₃N₅O

methyl 3-chloro-5-(trifluoromethyl)benzoate

1-(3-chloro-5-(trifluoromethyl)phenyl)-2,2,2-trifluoroethan-1-one

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