5-Chloro-2,4-dinitrobenzoic acid

Base Information

• Chemical Name: 5-Chloro-2,4-dinitrobenzoic acid
• CAS No.: 136833-36-8
• Molecular Formula: C7H3ClN2O6
• Molecular Weight: 246.564
• DSSTox Substance ID: DTXSID20395602
• Wikidata: Q82195768
• Mol file: 136833-36-8.mol

Synonyms:5-chloro-2,4-dinitrobenzoic acid;136833-36-8;Benzoic acid, 5-chloro-2,4-dinitro-;5-CHLORO-2,4-DINITROBENZOICACID;SCHEMBL2977714;SCHEMBL12898268;DTXSID20395602;VVQOEJCXWMGEJG-UHFFFAOYSA-N;2,4-Dinitro-5-chlorobenzoic acid;AMY10106;MFCD00091829;STK377452;AKOS005449056;3-CHLORO-4,6-DINITROBENZOIC ACID;AS-62444;CS-0253776;FT-0701605;F11835

Chemical Property of 5-Chloro-2,4-dinitrobenzoic acid

Chemical Property:

• Vapor Pressure: 3.76E-08mmHg at 25°C
• Melting Point: 180-182 °C
• Refractive Index: 1.666
• Boiling Point: 429.8°C at 760 mmHg
• Flash Point: 213.7°C
• PSA: 128.94000
• Density: 1.791g/cm³
• LogP: 2.90100
• XLogP3: 2
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 1
• Exact Mass: 245.9679635
• Heavy Atom Count: 16
• Complexity: 324

Purity/Quality:

98%min ^*data from raw suppliers

5-CHLORO-2,4-DINITROBENZOIC ACID 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s): R20/21/22-36/37/38-42/43:
• Hazard Codes: R20/21/22-36/37/38-42/43:
• Statements: 20/21/22-36/37/38-42/43
• Safety Statements: 28-36/37/39-45

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=C(C(=CC(=C1Cl)[N+](=O)[O-])[N+](=O)[O-])C(=O)O

Technology Process of 5-Chloro-2,4-dinitrobenzoic acid

There total 3 articles about 5-Chloro-2,4-dinitrobenzoic 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: 66.0%

3-chlorobenzoate (535-80-8) → 5-chloro-2,4-dinitrobenzoic acid (136833-36-8) + 3-chloro-2,6-dinitrobenzoic acid (150272-17-6)

Guidance literature:

With sulfuric acid; nitric acid; at 140 ℃; for 6h;

DOI:10.1021/jm960057p

Reference yield: 51.3%

3-chlorobenzoate (535-80-8) → 5-chloro-2,4-dinitrobenzoic acid (136833-36-8)

Guidance literature:

With sulfuric acid; potassium nitrate; at 20 - 120 ℃; for 4.75h;

Reference yield:

1-chloro-5-methyl-2,4-dinitrobenzene (51676-74-5) → 5-chloro-2,4-dinitrobenzoic acid (136833-36-8)

Guidance literature:

With chromium(VI) oxide; sulfuric acid;

DOI:10.1002/hlca.19520350433

upstream raw materials:

1-chloro-5-methyl-2,4-dinitrobenzene

3-chlorobenzoate

Refernces

• 1、 Ma, Yao,Yang, Jingshu,Wei, Xiduan,Pei, Yameng,Ye, Jingjia,Li, Xueyuan,Si, Guangxu,Tian, Jingyuan,Dong, Yi,Liu, Gang. "Nonpeptidic quinazolinone derivatives as dual nucleotide-binding oligomerization domain-like receptor 1/2 antagonists for adjuvant cancer chemotherapy". . . Retrieved 2020/09/15.
• 2、 -. "Substituted benzodiazepine ring compound and preparation method and application thereof". Paragraph 0304-0306. . Retrieved 2017/07/22.