2-Nitrobenzoyl chloride

Base Information

• Chemical Name: 2-Nitrobenzoyl chloride
• CAS No.: 610-14-0
• Molecular Formula: C7H4ClNO3
• Molecular Weight: 185.567
• Hs Code.: 29163990
• European Community (EC) Number: 210-206-4
• UN Number: 1759
• UNII: 86W2G0JA5Q
• DSSTox Substance ID: DTXSID4025741
• Nikkaji Number: J96.224D
• Wikidata: Q27269768
• ChEMBL ID: CHEMBL1897082
• Mol file: 610-14-0.mol

Synonyms:2-Nitrobenzoyl chloride;610-14-0;O-NITROBENZOYL CHLORIDE;Benzoyl chloride, 2-nitro-;Benzoyl chloride, o-nitro-;2-Nitrobenzoylchloride;Nitrobenzoyl chloride;CCRIS 3135;EINECS 210-206-4;o-nitrobenzoic acid chloride;BRN 0777991;UNII-86W2G0JA5Q;86W2G0JA5Q;DTXSID4025741;MFCD00007131;2-nitro-benzoyl chloride;2-nitrobenzoic acid chloride;SCHEMBL103644;2-Nitrobenzoyl chloride, 97%;DTXCID505741;CHEMBL1897082;NITROBENZOYL CHLORIDE, O-;Tox21_200340;STL301450;AKOS005259174;FS-3815;LS-1456;NCGC00091764-01;NCGC00091764-02;NCGC00257894-01;CAS-610-14-0;FT-0613185;EN300-26497;2-Nitrobenzoyl chloride, purum, >=97.0% (T);A833004;J-510173;Q27269768

Chemical Property of 2-Nitrobenzoyl chloride

Chemical Property:

• Appearance/Colour: clear dark brown liquid
• Vapor Pressure: 0.00212mmHg at 25°C
• Melting Point: 17-20 °C(lit.)
• Refractive Index: n20/D 1.569(lit.)
• Boiling Point: 290 °C at 760 mmHg
• Flash Point: 129.2 °C
• PSA: 62.89000
• Density: 1.453 g/cm³
• LogP: 2.49700
• Storage Temp.: 0-6°C
• XLogP3: 2.4
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 184.9879707
• Heavy Atom Count: 12
• Complexity: 201
• Transport DOT Label: Corrosive

Purity/Quality:

99% ^*data from raw suppliers

2-Nitrobenzoyl chloride 97% ^*data from reagent suppliers

Safty Information:

• Pictogram(s): C
• Hazard Codes: C
• Statements: 5-34
• Safety Statements: 26-36/37/39-45-7/9-38

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

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

Technology Process of 2-Nitrobenzoyl chloride

There total 6 articles about 2-Nitrobenzoyl 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: 100.0%

ortho-nitrobenzoic acid (552-16-9,104810-18-6) → 2-nitrobenzyl chloride (610-14-0)

Guidance literature:

With thionyl chloride; at 80 - 100 ℃; for 2h;

DOI:10.1021/jm00381a012

Reference yield:

ortho-nitrobenzoic acid (552-16-9,104810-18-6) → 2-nitrobenzoic anhydride (49619-45-6) + 2-nitrobenzyl chloride (610-14-0)

Guidance literature:

With phosphorus pentachloride;

Reference yield:

benzoyl chloride (98-88-4) → m-nitrobenzoic acid chloride (121-90-4) + 2-nitrobenzyl chloride (610-14-0)

Guidance literature:

With methanesulfonic acid; oxygen; Nitrogen dioxide; ozone; In 1,2-dichloro-ethane; at -10 ℃; for 3h; Product distribution;

upstream raw materials:

ortho-nitrobenzoic acid

benzoyl chloride

1-methyl-2-nitrobenzene

anthranilic acid

Downstream raw materials:

(2-nitrobenzoyl)diazomethane

2-chloro-2'-nitroacetophenone

2-nitrophenyl(piperidin-1-yl)methanone

(2-nitro-phenyl)-thiophen-2-yl-methanone

Refernces

3-(1H-Tetrazol-5-yl)-4(3H)-quinazolinone Sodium Salt (MDL 427): A New Antiallergic Agent

10.1021/jm00161a045

The research focuses on the synthesis and antiallergic activity of 3-(1H-tetrazol-5-yl)-4(3H)-quinazolinone sodium salt monohydrate (MDL 427), a new antiallergic agent. The study aims to develop an orally active inhibitor of mediator release, which is crucial in managing allergic reactions. The researchers synthesized MDL 427 and related compounds, testing their efficacy in rat passive cutaneous anaphylaxis and passive peritoneal anaphylaxis tests. They found that MDL 427 and its ionized form demonstrated significant antiallergic activity, with an equilibrium mixture forming in aqueous buffer systems at a pH-dependent rate. The study concluded that for good antiallergic activity, an accessible electrophilic center and an acidic functionality are necessary. Key chemicals used in the synthesis process include 5-aminotetrazole, o-nitrobenzoyl chloride, triethyl orthoformate, and various substituted benzoic acids, among others.