3,4-Dichlorobenzoic acid

Base Information

• Chemical Name: 3,4-Dichlorobenzoic acid
• CAS No.: 51-44-5
• Molecular Formula: C7H4Cl2O2
• Molecular Weight: 191.014
• Hs Code.: 29163900
• European Community (EC) Number: 421-190-5,200-099-2
• NSC Number: 34414,17583
• UNII: YS4ZR9BXWX
• DSSTox Substance ID: DTXSID9024980
• Nikkaji Number: J55.462F
• Wikidata: Q27121626
• ChEMBL ID: CHEMBL21015
• Mol file: 51-44-5.mol

Synonyms:3,4-dichlorobenzoic acid;3,4-dichlorobenzoic acid, potassium salt

Chemical Property of 3,4-Dichlorobenzoic acid

Chemical Property:

• Appearance/Colour: White to light yellow crystal powder
• Vapor Pressure: 0.000157mmHg at 25°C
• Melting Point: 204-206 °C(lit.)
• Refractive Index: 1.4590 (estimate)
• Boiling Point: 317.8 °C at 760 mmHg
• PKA: 3.60±0.10(Predicted)
• Flash Point: 146 °C
• PSA: 37.30000
• Density: 1.517 g/cm³
• LogP: 2.69160
• Storage Temp.: Store below +30°C.
• Water Solubility.: insoluble
• XLogP3: 3.5
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 189.9588348
• Heavy Atom Count: 11
• Complexity: 161

Purity/Quality:

99% ^*data from raw suppliers

3,4-Dichlorobenzoic acid ^*data from reagent suppliers

Safty Information:

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

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=C(C=C1C(=O)O)Cl)Cl
• Uses: 3,4-Dichlorobenzoic acid was employed as internal standard during the multiresidue analysis of pharmaceuticals and personal care products by ultra performance liquid chromatography-positive/negative electrospray tandem mass spectrometry. It was used to study the metabolic fate of 4-chloro-3,5-dinitrobenzoic acid.

Technology Process of 3,4-Dichlorobenzoic acid

There total 62 articles about 3,4-Dichlorobenzoic 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: 99.0%

3,4-dichlorobenzaldehyde (6287-38-3) → 3,4-dichlorbenzoic acid (51-44-5)

Guidance literature:

With dihydrogen peroxide; In acetic acid; at 90 ℃; for 7h;

DOI:10.1080/00397911.2011.617487

Reference yield: 90.0%

3,4-dichlorophenylacetylene (556112-20-0) → 3,4-dichlorbenzoic acid (51-44-5)

Guidance literature:

With methyl 3,5-bis((1H-1,2,4-triazol-1-yl)methyl)benzoate; oxygen; sodium acetate; nickel dibromide; at 120 ℃; for 48h; under 760.051 Torr;

DOI:10.1039/c5cc00750j

Reference yield: 88.0%

3,4-dichlorobenzyl bromide (18880-04-1) → 3,4-dichlorbenzoic acid (51-44-5)

Guidance literature:

With sodium periodate; sulfuric acid; In water; at 95 ℃; for 12h;

DOI:10.1021/jo0606305

upstream raw materials:

3,4-Dichlorotoluene

3-chloro-4-hydroxybenzoic acid

3,4-dichloro-benzonitrile

2,3-dichlorotoluene

Downstream raw materials:

methyl 3,4-dichlorobenzoate

3,4-dichloro-benzoic acid ethyl ester

3',4'-dichloro-2,4-dihydroxy-benzophenone

R,S-α-3,4-Dichlor-benzoyloxy-butter-saeurebenzylester

Refernces

• 1、 Amit,Patchornik. "-". . p. 2205. Retrieved 1973.
• 2、 Fu, Hua,Liu, Can,Liu, Yong,Yang, Haijun,Zhu, Xianjin. "Light and oxygen-enabled sodium trifluoromethanesulfinate-mediated selective oxidation of C-H bonds". supporting information. p. 4357 - 4363. Retrieved 2020/07/14.
• 3、 Wang, Yanwei,Jiang, Xiaomei,Wang, Baiquan. "Cobalt-catalyzed carboxylation of aryl and vinyl chlorides with CO2". supporting information. p. 14416 - 14419. Retrieved 2020/12/01.