2,6-Dichlorobenzoic acid

Base Information

• Chemical Name: 2,6-Dichlorobenzoic acid
• CAS No.: 50-30-6
• Molecular Formula: C7H4Cl2O2
• Molecular Weight: 191.014
• Hs Code.: 2916.39
• European Community (EC) Number: 200-025-9
• NSC Number: 76599
• UNII: 634RI764QT
• DSSTox Substance ID: DTXSID0024979
• Nikkaji Number: J55.461H
• Wikidata: Q27121293
• Metabolomics Workbench ID: 57068
• ChEMBL ID: CHEMBL114828
• Mol file: 50-30-6.mol

Synonyms:2,6-DICHLOROBENZOIC ACID;50-30-6;Benzoic acid, 2,6-dichloro-;2,6-Dichlorobenzoicacid;2,6-dichloro-benzoic acid;C7H4Cl2O2;EINECS 200-025-9;MFCD00002418;NSC 76599;BRN 0973858;UNII-634RI764QT;AI3-33337;MLS002454359;CCRIS 8610;DTXSID0024979;CHEBI:48623;634RI764QT;NSC-76599;SMR001371985;2,6-Dichloro-benzoicacid;dichlobenil TP2;2,6-dichlorbenzoesyre;2,6 dichlorobenzoic acid;2.6-dichlorobenzoic acid;Benzoic acid,6-dichloro-;WLN: QVR BG FG;cid_5758;SCHEMBL80183;2,6-Dichlorobenzoic-d3 Acid;BENZOIC ACID,2,6-DICHLORO MFC7 H4 O2 CL2;CHEMBL114828;DTXCID904979;2,6-bis(chloranyl)benzoic acid;BDBM74415;2,6-Dichlorobenzoic acid, 98%;NSC76599;Tox21_200320;STK802695;AKOS000119481;AC-2693;AM81266;CS-W013223;LS-1303;PS-5305;CAS-50-30-6;NCGC00091649-01;NCGC00091649-02;NCGC00257874-01;SY002588;A7466;D0339;FT-0610597;EN300-19844;W-105975;Q27121293;Z104475744;2,6-Dichlorobenzoic acid, PESTANAL(R), analytical standard

Chemical Property of 2,6-Dichlorobenzoic acid

Chemical Property:

• Appearance/Colour: white to off-white crystalline powder
• Vapor Pressure: 0.000557mmHg at 25°C
• Melting Point: 139-142 ºC (lit.)
• Refractive Index: 1.4590 (estimate)
• Boiling Point: 298.7 ºC at 760 mmHg
• PKA: 1.69±0.10(Predicted)
• Flash Point: 134.5 ºC
• PSA: 37.30000
• Density: 1.517 g/cm³
• LogP: 2.69160
• Storage Temp.: Store below +30°C.
• Solubility.: 14g/l
• Water Solubility.: 0.1-1 g/100 mL at 19 ºC
• XLogP3: 2.2
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 189.9588348
• Heavy Atom Count: 11
• Complexity: 151

Purity/Quality:

99% ^*data from raw suppliers

2,6-Dichlorobenzoic acid ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi
• Statements: 36/37/38
• Safety Statements: 26-36-24/25-37/39

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=C(C(=C1)Cl)C(=O)O)Cl
• Uses: 2,6-Dichlorobenzoic Acid is an di-halogenated benzoic acid derivative and is used in the synthesis of Lux-S enzyme inhibitor.

Technology Process of 2,6-Dichlorobenzoic acid

There total 30 articles about 2,6-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%

2,6-Dichlorobenzoyl chloride (4659-45-4) → 2,6-dichlorobenzoic acid (50-30-6)

Guidance literature:

With water; triethylamine; In acetone; at 20 ℃; for 18h;

DOI:10.1021/ol0524048

Reference yield: 96.0%

carbon dioxide (124-38-9,18923-20-1) + 1,3-Dichlorobenzene (541-73-1) → 2,6-dichlorobenzoic acid (50-30-6)

Guidance literature:

carbon dioxide; With AuOH(1,3-bis(2,6-diisopropylphenyl)imidazol-2-ylidene); potassium hydroxide; In tetrahydrofuran; at 20 ℃; for 0.25h; under 1125.11 Torr;

1,3-Dichlorobenzene; In tetrahydrofuran; at 20 ℃; for 12h; under 1125.11 Torr;

With hydrogenchloride; In tetrahydrofuran; water; regioselective reaction;

DOI:10.1021/ja103429q

Reference yield: 95.0%

2,6-dichloro-benzonitrile (1194-65-6) → 2,6-dichlorobenzoic acid (50-30-6)

Guidance literature:

With 1-butyl-3-methylimidazolium hydrogen sulfate; water; at 60 - 65 ℃; for 2.5h; Green chemistry;

DOI:10.1016/j.tetlet.2014.05.050

upstream raw materials:

2,6-dichlorotoluene

2-chloro-6-aminobenzoic acid

2,6-dichlorobenzaldehyde

2,6-Dichlorobenzyl bromide

Downstream raw materials:

N,N'-bis(4-methoxyphenyl)-1,3-phenylenediamine

1,3-Dichlorobenzene

2,6-dichloro-3-nitrobenzoic acid

2,6-Dichlorobenzoyl chloride

Refernces

• 1、 Mardani, Atefeh,Heshami, Marouf,Shariati, Yadollah,Kazemi, Foad,Abdollahi Kakroudi, Mazaher,Kaboudin, Babak. "A tunable synthesis of either benzaldehyde or benzoic acid through blue-violet LED irradiation using TBATB". . . Retrieved 2019/11/29.
• 2、 Hazra, Susanta,Kushawaha, Ajay Kishor,Yadav, Deepak,Dolui, Pritam,Deb, Mayukh,Elias, Anil J.. "Table salt as a catalyst for the oxidation of aromatic alcohols and amines to acids and imines in aqueous medium: Effectively carrying out oxidation reactions in sea water". supporting information. p. 1929 - 1934. Retrieved 2019/04/29.