Pentachlorobenzoic acid

Base Information

• Chemical Name: Pentachlorobenzoic acid
• CAS No.: 1012-84-6
• Molecular Formula: C7HCl5O2
• Molecular Weight: 294.349
• Hs Code.: 2916399090
• European Community (EC) Number: 659-410-9
• NSC Number: 155867
• UNII: F9BV6ZF9TG
• DSSTox Substance ID: DTXSID5074420
• Nikkaji Number: J26.890I
• Wikidata: Q2069290
• Mol file: 1012-84-6.mol

Synonyms:Pentachlorobenzoic acid;1012-84-6;2,3,4,5,6-Pentachlorobenzoic acid;2,3,4,5,6-pentachloro-benzoic acid;Perchlorobenzoic acid;BENZOIC ACID, PENTACHLORO-;C7HCl5O2;AI3-34818;F9BV6ZF9TG;NSC 155867;BRN 0986504;Benzoic acid, 2,3,4,5,6-pentachloro-;NSC-155867;UNII-F9BV6ZF9TG;SCHEMBL205832;C7-H-Cl5-O2;DTXSID5074420;BAA01284;2,3,4,5,6-pentachloro-benzoicacid;MFCD00092425;NSC155867;AKOS015919149;SB30105;2,3,4,5,6-Pentachlorobenzoic acid #;LS-38105;2,3,4,5,6-pentakis(chloranyl)benzoic acid;CS-0267390;FT-0655022;A800367;Q2069290;Z57957539

Chemical Property of Pentachlorobenzoic acid

Chemical Property:

• Vapor Pressure: 2.02E-06mmHg at 25°C
• Melting Point: 209.3°C
• Refractive Index: 1.631
• Boiling Point: 379.1 °C at 760 mmHg
• Flash Point: 183 °C
• PSA: 37.30000
• Density: 1.82 g/cm³
• LogP: 4.65180
• XLogP3: 4.6
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 293.838968
• Heavy Atom Count: 14
• Complexity: 220

Purity/Quality:

98%,99%, ^*data from raw suppliers

PentachlorobenzoicAcid ^*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)Cl)Cl)C(=O)O

Technology Process of Pentachlorobenzoic acid

There total 30 articles about Pentachlorobenzoic 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: 85.0%

αH,αH-hexachloroacetophenone (22551-88-8) → perchlorobenzoic acid (1012-84-6)

Guidance literature:

With sulfuric acid; at 100 ℃; for 1h;

DOI:10.1021/jo00359a007

Reference yield: 64.0%

carbon dioxide (124-38-9,18923-20-1) + hexachlorobenzene (118-74-1,67471-27-6) → Dactal (2136-79-0) + pentachlorobenzene (608-93-5) + 2,4,5,6-tetrachloro-1,3-benzenedicarboxylic acid (7401-89-0) + perchlorobenzoic acid (1012-84-6)

Guidance literature:

With tetrabutylammomium bromide; In N,N-dimethyl-formamide; at -5 - 0 ℃; Further byproducts given; Electrochemical reaction;

DOI:10.1135/cccc20000862

Reference yield: 25.0%

perchlorophenylacetylene (52598-45-5) → αH,αH-hexachloroacetophenone (22551-88-8) + perchlorobenzoic acid (1012-84-6)

Guidance literature:

With sulfuric acid; at 100 ℃; for 1h;

DOI:10.1021/jo00359a007

upstream raw materials:

benzophenone

xanth-9-one

pentachlorotoluene

2,3,4,5,6-pentachlorobenzaldehyde

Downstream raw materials:

Trimethylzinn(IV)-pentachlorbenzoat

Pentachlorbenzoesaeureanhydrid

3,4,5-trichlorobenzoic acid

Pentachlorbenzoesaeure-essigsaeure-anhydrid

Refernces

• 1、 Rausch et al.. "-". . p. 493,497. Retrieved 1966.
• 2、 Kusuda, Kousuke,Hara, Nobuya,West, Robert. "PENTACHLOROTROPOLONE AND 3-HYDROXYPENTACHLOROTROPONE". . p. 1119 - 1122. Retrieved 1982.
• 3、 Rausch et al.. "". . p. 1. Retrieved 1973.
• 4、 Golinske, Dirk,Voss, Juergen,Adiwidjaja, Gunadi. "Electrocarboxylation of chlorinated aromatic compounds". . p. 862 - 880. Retrieved 2007/10/03.
• 5、 Ballester, Manuel,Castaner, Juan,Riera, Juan,Tabernero, Ignacio. "Synthesis and Chemical Behavior of Perchlorophenylacetylene". . p. 1413 - 1419. Retrieved 2007/10/02.