3,4,5-Trichlorobenzoic acid

Base Information

• Chemical Name: 3,4,5-Trichlorobenzoic acid
• CAS No.: 51-39-8
• Molecular Formula: C7H3 Cl3 O2
• Molecular Weight: 225.459
• DSSTox Substance ID: DTXSID3075333
• Nikkaji Number: J42.022K
• Wikidata: Q72510221
• Mol file: 51-39-8.mol

Synonyms:3,4,5-Trichlorobenzoic acid;51-39-8;3,4,5-Trichloro-benzoicacid;BENZOIC ACID, 3,4,5-TRICHLORO-;BRN 3267440;AI3-33273;MFCD00061128;3,4,5-trichlorobenzoicacid;3,4,5-TRICHLORO-BENZOIC ACID;SCHEMBL7263572;DTXSID3075333;ICUICNRYLHKQGS-UHFFFAOYSA-;CHEBI:166849;BBL009511;STL119732;AKOS005061393;CS-W002282;GS-3842;NCGC00325335-01;LS-38361;SY023214;AM20040590;FT-0660892;EN300-94783;AB01319759-02;J-511103

Chemical Property of 3,4,5-Trichlorobenzoic acid

Chemical Property:

• Vapor Pressure: 2.35E-05mmHg at 25°C
• Melting Point: 208-210℃
• Boiling Point: 345.4°Cat760mmHg
• PKA: 3.23±0.10(Predicted)
• Flash Point: 162.7°C
• PSA: 37.30000
• Density: 1.635g/cm³
• LogP: 3.34500
• Storage Temp.: Sealed in dry,Room Temperature
• XLogP3: 3.6
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 223.919862
• Heavy Atom Count: 12
• Complexity: 174

Purity/Quality:

99%, ^*data from raw suppliers

3,4,5-TrichlorobenzoicAcid ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=C(C=C(C(=C1Cl)Cl)Cl)C(=O)O

Technology Process of 3,4,5-Trichlorobenzoic acid

There total 22 articles about 3,4,5-Trichlorobenzoic 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: 89.0%

tert.-butylhydroperoxide (75-91-2) + 3’,4’,5’-Trichloroacetophenone (35981-65-8) → 3,4,5-trichlorobenzoic acid (51-39-8)

Guidance literature:

With tungsten(VI) oxide; In water; at 80 ℃; for 15h; Glovebox; Schlenk technique; Reflux;

DOI:10.1039/c5dt00505a

Reference yield:

3,4,5-trichloro-toluene (21472-86-6) + nitric acid (7697-37-2,78989-43-2) → 3,4,5-trichlorobenzoic acid (51-39-8)

Guidance literature:

Reference yield:

sulfuric acid (7664-93-9) + 4-amino-3,5-dichlorobenzoic acid (56961-25-2) → 3,4,5-trichlorobenzoic acid (51-39-8)

Guidance literature:

With acetic acid; sodium nitrite; copper(I) chloride; In hydrogenchloride;

upstream raw materials:

4-amino-3,5-dinitrobenzoic acid

3,4,5-trichlorobenzaldehyde

Benzotrichlorid

3’,4’,5’-Trichloroacetophenone

Downstream raw materials:

3,4,5-trichloro-benzyl alcohol

(3,4,5-trichloro-phenyl)-acetic acid

(3,4,5-trichloro-phenyl)-acetonitrile

3,4,5-trichlorobenzyl chloride

Refernces

• 1、 Kosaka, Wataru,Itoh, Masahisa,Miyasaka, Hitoshi. "The effect of chlorine and fluorine substitutions on tuning the ionization potential of benzoate-bridged paddlewheel diruthenium(II, II) complexes". supporting information. p. 8156 - 8168. Retrieved 2015/05/13.
• 2、 Schlosser, Manfred,Heiss, Christophe,Marzi, Elena,Scopelliti, Rosario. "Proton mobility in 2-substituted 1,3-dichlorobenzenes: "ortho" or "meta" metalation?". . p. 4398 - 4404. Retrieved 2007/10/03.