3,5-Dinitrobenzoyl chloride

Base Information

• Chemical Name: 3,5-Dinitrobenzoyl chloride
• CAS No.: 99-33-2
• Molecular Formula: C7H3ClN2O5
• Molecular Weight: 230.564
• Hs Code.: 29400090
• European Community (EC) Number: 202-750-6
• NSC Number: 2697
• UNII: 5JFA2DVM4D
• DSSTox Substance ID: DTXSID2059194
• Nikkaji Number: J3.992F
• Wikipedia: 3,5-Dinitrobenzoyl_chloride
• Wikidata: Q223024
• ChEMBL ID: CHEMBL2005426
• Mol file: 99-33-2.mol

Synonyms:3,5-dinitrobenzoyl chloride

Chemical Property of 3,5-Dinitrobenzoyl chloride

Chemical Property:

• Appearance/Colour: yellow-brown solid
• Vapor Pressure: 9.44E-05mmHg at 25°C
• Melting Point: 68-69 °C(lit.)
• Refractive Index: 1.629
• Boiling Point: 339 °C at 760 mmHg
• Flash Point: 158.8 °C
• PSA: 108.71000
• Density: 1.652 g/cm³
• LogP: 2.92840
• Storage Temp.: 2-8°C
• Sensitive.: Moisture Sensitive
• Water Solubility.: Slightly soluble in water.
• XLogP3: 2.5
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 1
• Exact Mass: 229.9730489
• Heavy Atom Count: 15
• Complexity: 275

Purity/Quality:

≥98% ^*data from raw suppliers

3,5-Dinitrobenzoyl chloride ^*data from reagent suppliers

Safty Information:

• Pictogram(s): C
• Hazard Codes: C
• Statements: 34
• Safety Statements: 26-36/37/39-45-25

MSDS Files:

Total 1 MSDS from other Authors

Useful:

• Chemical Classes: Nitrogen Compounds -> Other Aromatics (Nitrogen)
• Canonical SMILES: C1=C(C=C(C=C1[N+](=O)[O-])[N+](=O)[O-])C(=O)Cl
• Uses: 3,5-dinitrobenzoyl chloride is an important intermediate for organic synthesis. Used in photography. This aromatic compound is used by chemists to identify alcohol components in esters and in the fluorometric analysis of creatinine.

Technology Process of 3,5-Dinitrobenzoyl chloride

There total 8 articles about 3,5-Dinitrobenzoyl chloride 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: 95.0%

3,5-dinitrobenzoic acid (99-34-3) → 3,5-dinitrobenoyl chloride (99-33-2)

Guidance literature:

With thionyl chloride; In toluene; Reflux;

DOI:10.1016/j.tetlet.2014.04.029

Reference yield:

3,5-dinitrobenzyl alcohol (71022-43-0) → 3,5-dinitrobenoyl chloride (99-33-2)

Guidance literature:

With thionyl chloride; In dichloromethane; N,N-dimethyl-formamide; for 8h; Reagent/catalyst; Solvent; Temperature; Reflux;

Reference yield:

oxalyl dichloride (79-37-8) → 3,5-dinitrobenoyl chloride (99-33-2)

Guidance literature:

With benzene;

upstream raw materials:

oxalyl dichloride

3,5-dinitrobenzoic anhydride

1,1-dichloroethyl ethyl ether

3,5-dinitrobenzoic acid

Downstream raw materials:

2-(3,5-dinitro-benzoyloxymethyl)-tetrahydro-furan

3,5-dinitro-benzoic acid cyclohexyl ester

3,5-dinitro-benzoic acid undecyl ester

3,5-dinitro-benzoic acid-(4-butyl-tetrahydro-thiopyran-4-yl ester)

Refernces

• 1、 Wang, Hai-Zhong,Ye, Qian,Wang, Xiao-Long. "Synthesis and properties of low-surface-energy polyimides". . p. 1926 - 1928. Retrieved 2014.
• 2、 Ujan, Rabail,Saeed, Aamer,Ashraf, Saba,Channar, Pervaiz Ali,Abbas, Qamar,Rind, Mahboob Ali,Hassan, Mubashir,Raza, Hussain,Seo, Sung-Yum,El-Seedi, Hesham R.. "Synthesis, computational studies and enzyme inhibitory kinetics of benzothiazole-linked thioureas as mushroom tyrosinase inhibitors". . p. 7035 - 7043. Retrieved 2020/08/12.
• 3、 Yu, Zhiqun,Yao, Hongmiao,Xu, Qilin,Liu, Jiming,Le, Xingmao,Ren, Minna. "Br?nsted acid-catalyzed chlorination of aromatic carboxylic acids". supporting information. p. 685 - 689. Retrieved 2021/04/09.