3-Nitrobenzoyl chloride

Base Information

• Chemical Name: 3-Nitrobenzoyl chloride
• CAS No.: 121-90-4
• Molecular Formula: C7H4ClNO3
• Molecular Weight: 185.567
• Hs Code.: 2916.39
• European Community (EC) Number: 204-505-9
• NSC Number: 5380
• UN Number: 1760
• DSSTox Substance ID: DTXSID9025740
• Nikkaji Number: J36.096A
• Wikidata: Q72494442
• ChEMBL ID: CHEMBL1517721
• Mol file: 121-90-4.mol

Synonyms:3-Nitrobenzoyl chloride;121-90-4;M-NITROBENZOYL CHLORIDE;Benzoyl chloride, 3-nitro-;Benzoyl chloride, m-nitro-;3-Nitro-benzoyl chloride;CCRIS 1186;Chlorid kyseliny m-nitrobenzoove;NSC 5380;EINECS 204-505-9;BRN 0777186;Chlorid kyseliny m-nitrobenzoove [Czech];AI3-14869;DTXSID9025740;m-nitrobenzoylchloride;Propargyl tosylates;m-Nitrobenzoylchlorid;3-Nitrobenzoylchloride;3-nitro-benzoylchloride;5-nitrobenzoyl chloride;m-nitro benzoyl chloride;3-nitro benzoyl chloride;WLN: WNR CVG;SCHEMBL206387;3-Nitrobenzoyl chloride, 98%;DTXCID105740;CHEMBL1517721;SCHEMBL12364178;NXTNASSYJUXJDV-UHFFFAOYSA-;NSC5380;NSC-5380;3-NITROBENZOIC ACID CHLORIDE;Tox21_201094;LS-658;MFCD00007247;AKOS009029172;NCGC00091584-01;NCGC00091584-02;NCGC00258646-01;CAS-121-90-4;PS-10702;FT-0631696;N0174;EN300-19177;E78883;3-Nitrobenzoyl chloride, purum, >=99.0% (T);A804811;W-108446;F2190-0075;M-NITROBENZOYL CHLORIDE (SEE ALSO: M-NITROBENZOIC ACID (CAS 121-92-6))

Chemical Property of 3-Nitrobenzoyl chloride

Chemical Property:

• Appearance/Colour: brown low melting solid
• Vapor Pressure: 0.00457mmHg at 25°C
• Melting Point: 31-34 °C(lit.)
• Refractive Index: 1.589
• Boiling Point: 277.3 °C at 760 mmHg
• Flash Point: 121.5 °C
• PSA: 62.89000
• Density: 1.453 g/cm³
• LogP: 2.49700
• Sensitive.: Moisture Sensitive
• Solubility.: soluble in Ether,Benzene,Toluene
• Water Solubility.: decomposes
• XLogP3: 2.8
• 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

3-Nitrobenzoyl Chloride >98.0%(GC)(T) ^*data from reagent suppliers

Safty Information:

• Pictogram(s): C
• Hazard Codes: C
• Statements: 5-21-34-37
• Safety Statements: 26-36/37/39-45-7/9-38

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=CC(=C1)[N+](=O)[O-])C(=O)Cl
• Uses: Manufacture of dyes for fabrics and color photography, intermediate in preparation of pharmaceuticals. 3-Nitrobenzoyl Chloride is an useful building block reagent in the preparation of organic compounds of research interest. 3-Nitrobenzoyl chloride was used in the synthesis of 3-aminobenzamide. It was also used to synthesize potential carbocyclic minor groove binders.

Technology Process of 3-Nitrobenzoyl chloride

There total 18 articles about 3-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: 99.0%

3-nitrobenzoic acid (121-92-6) → m-nitrobenzoic acid chloride (121-90-4)

Guidance literature:

With oxalyl dichloride;

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;

Reference yield:

3-nitrobenzoic acid (121-92-6) → benzoyl chloride (98-88-4) + m-nitrobenzoic acid chloride (121-90-4)

Guidance literature:

With Benzotrichlorid; iron(III) chloride; In benzene; at 55 ℃; Product distribution; Rate constant; Thermodynamic data; ΔE(excit.), var. temp.;

upstream raw materials:

oxalyl dichloride

m-nitrobenzoic anhydride

benzoyl chloride

3-nitrobenzoic acid hydrazide

Downstream raw materials:

3-nitrobenzoylurea

3-nitrobenzoyl-2',6'-dimethylanilide

3-nitro-benzoic acid o-toluidide

6-[4-methyl-3-(3-nitro-benzoylamino)-benzoylamino]-pyridine-3-sulfonic acid

Refernces

• 1、 Reddy, Chandrasekhar,Viswanath, I.V. Kasi. "Synthesis of (3-aminophenyl)(morpholino)methanone from benzotrichloride as precursor". . p. 441 - 443. Retrieved 2016.
• 2、 Nikitas, Nikolaos F.,Apostolopoulou, Mary K.,Skolia, Elpida,Tsoukaki, Anna,Kokotos, Christoforos G.. "Photochemical Activation of Aromatic Aldehydes: Synthesis of Amides, Hydroxamic Acids and Esters". supporting information. p. 7915 - 7922. Retrieved 2021/05/03.