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m-Nitrobenzoyl chloride is a yellow to brown liquid that is unstable at room temperatures and requires refrigeration when not in use. It is a chemical compound with the chemical properties of a brown low melting solid.

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  • 121-90-4 Structure
  • Basic information

    1. Product Name: m-Nitrobenzoyl chloride
    2. Synonyms: 3-nitro-benzoylchlorid;Benzoyl chloride, m-nitro-;Benzoylchloride,3-nitro-;Chlorid kyseliny m-nitrobenzoove;chloridkyselinym-nitrobenzoove;m-nitro-benzoylchlorid;3-NITROBENZOIC ACID CHLORIDE;3-NITROBENZOYL CHLORIDE
    3. CAS NO:121-90-4
    4. Molecular Formula: C7H4ClNO3
    5. Molecular Weight: 185.56
    6. EINECS: 204-505-9
    7. Product Categories: Acid Halides;Carbonyl Compounds;Organic Building Blocks;Acid Halides;Building Blocks;Carbonyl Compounds;Chemical Synthesis;Organic Building Blocks
    8. Mol File: 121-90-4.mol
  • Chemical Properties

    1. Melting Point: 31-34 °C(lit.)
    2. Boiling Point: 275-278 °C(lit.)
    3. Flash Point: >230 °F
    4. Appearance: Brown/Low Melting Solid
    5. Density: 1.42
    6. Vapor Pressure: 0.00457mmHg at 25°C
    7. Refractive Index: 1.5810 (estimate)
    8. Storage Temp.: N/A
    9. Solubility: soluble in Ether,Benzene,Toluene
    10. Water Solubility: decomposes
    11. Sensitive: Moisture Sensitive
    12. BRN: 777186
    13. CAS DataBase Reference: m-Nitrobenzoyl chloride(CAS DataBase Reference)
    14. NIST Chemistry Reference: m-Nitrobenzoyl chloride(121-90-4)
    15. EPA Substance Registry System: m-Nitrobenzoyl chloride(121-90-4)
  • Safety Data

    1. Hazard Codes: C
    2. Statements: 5-21-34-37
    3. Safety Statements: 26-36/37/39-45-7/9-38
    4. RIDADR: UN 2923 8/PG 3
    5. WGK Germany: 3
    6. RTECS: DM6646000
    7. F: 9-19-21
    8. TSCA: Yes
    9. HazardClass: 8
    10. PackingGroup: II
    11. Hazardous Substances Data: 121-90-4(Hazardous Substances Data)

121-90-4 Usage

Uses

1. Used in Dye Industry:
m-Nitrobenzoyl chloride is used as an intermediate for the manufacture of dyes for fabrics and color photography. It plays a crucial role in the production process due to its chemical properties.
2. Used in Pharmaceutical Industry:
m-Nitrobenzoyl chloride is used as an intermediate in the preparation of pharmaceuticals. Its chemical structure makes it a valuable building block reagent in the synthesis of various organic compounds of research interest.
3. Used in Research and Development:
m-Nitrobenzoyl chloride is used as a useful building block reagent in the preparation of organic compounds of research interest. It contributes to the development of new compounds and advancements in the field of organic chemistry.
4. Used in Synthesis of Specific Compounds:
m-Nitrobenzoyl chloride has been used in the synthesis of 3-aminobenzamide and potential carbocyclic minor groove binders. Its application in these syntheses highlights its versatility and importance in the development of specific chemical compounds.

Air & Water Reactions

May be unstable to prolonged exposure to air. Decomposes in water and alcohol. .

Reactivity Profile

m-Nitrobenzoyl chloride is incompatible with bases (including amines), with strong oxidizing agents, and with alcohols. May react with reducing agents. May react vigorously or explosively if mixed with diisopropyl ether or other ethers in the presence of trace amounts of metal salts [J. Haz. Mat., 1981, 4, 291].

Hazard

Toxic by ingestion.

Health Hazard

ACUTE/CHRONIC HAZARDS: m-Nitrobenzoyl chloride is unstable at room temperature or when exposed to sources of ignition. When heated to decomposition it emits highly toxic fumes. It will react with water or steam to produce toxic and corrosive fumes.

Fire Hazard

m-Nitrobenzoyl chloride is combustible.

Check Digit Verification of cas no

The CAS Registry Mumber 121-90-4 includes 6 digits separated into 3 groups by hyphens. The first part of the number,starting from the left, has 3 digits, 1,2 and 1 respectively; the second part has 2 digits, 9 and 0 respectively.
Calculate Digit Verification of CAS Registry Number 121-90:
(5*1)+(4*2)+(3*1)+(2*9)+(1*0)=34
34 % 10 = 4
So 121-90-4 is a valid CAS Registry Number.
InChI:InChI=1/C7H4ClNO3/c8-7(10)5-2-1-3-6(4-5)9(11)12/h1-4H

121-90-4 Well-known Company Product Price

  • Brand
  • (Code)Product description
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  • Alfa Aesar

  • (A10579)  3-Nitrobenzoyl chloride, 98%   

  • 121-90-4

  • 50g

  • 390.0CNY

  • Detail
  • Alfa Aesar

  • (A10579)  3-Nitrobenzoyl chloride, 98%   

  • 121-90-4

  • 250g

  • 1611.0CNY

  • Detail
  • Alfa Aesar

  • (A10579)  3-Nitrobenzoyl chloride, 98%   

  • 121-90-4

  • 1000g

  • 5261.0CNY

  • Detail
  • Aldrich

  • (127663)  3-Nitrobenzoylchloride  98%

  • 121-90-4

  • 127663-25G

  • 274.95CNY

  • Detail

121-90-4SDS

SAFETY DATA SHEETS

According to Globally Harmonized System of Classification and Labelling of Chemicals (GHS) - Sixth revised edition

Version: 1.0

Creation Date: Aug 10, 2017

Revision Date: Aug 10, 2017

1.Identification

1.1 GHS Product identifier

Product name 3-Nitrobenzoyl Chloride

1.2 Other means of identification

Product number -
Other names 3-Nitrobenzoyl chloride

1.3 Recommended use of the chemical and restrictions on use

Identified uses For industry use only.
Uses advised against no data available

1.4 Supplier's details

1.5 Emergency phone number

Emergency phone number -
Service hours Monday to Friday, 9am-5pm (Standard time zone: UTC/GMT +8 hours).

More Details:121-90-4 SDS

121-90-4Relevant articles and documents

Topology-Controlled Selective Fe3+ Binding in Water by -Peptides with a Dihydropyrimidinone-Containing Amino Acid

Ghorai, Pradip Kumar,Haldar, Debasish,Konar, Sukanya,Podder, Debasish,Sasmal, Supriya

, p. 1760 - 1770 (2020)

The effect of topology on the structure, self-assembly, and selective Fe3+ binding of -peptides has been investigated. A series of -peptides with an amino acid containing dihydropyrimidinone and o-, m-, and p-aminobenzoic acids have been designed to study the structure-function relationship. A new amino acid containing dihydropyrimidinone was synthesized by the Biginelli reaction of ethyl acetoacetate, urea, and o-nitrobenzaldehyde followed by reduction with iron powder and acetic acid. X-ray crystallography sheds some light on the conformations, self-assembly, and the diverse degrees of -πstacking of adjacent -peptide molecules. Peptides with o- or m-aminobenzoic acid form eight-membered intramolecular hydrogen-bonded turn conformations and self-assemble through intermolecular hydrogen bonds between dihydropyrimidinone units to form a butterfly-like structure. However, the -peptide containing p-aminobenzoic acid forms a water-mediated cage-like structure. Irrespective of the presence of the same functional groups, only the -peptide with o-aminobenzoic acid can selectively bind Fe3+ in methanol as well as in water. The topology plays a crucial role in the selective Fe3+ ion binding by the -peptide.

Synthesis of (3-aminophenyl)(morpholino)methanone from benzotrichloride as precursor

Reddy, Chandrasekhar,Viswanath, I.V. Kasi

, p. 441 - 443 (2016)

(3-Aminophenyl)(morpholino)methanone derivatives are key intermediates in the preparation of active pharmaceutical ingredients. In this synthesis benzotrichloride is selected as a precursor for the preparation of target molecule, the precursor is easily available raw material. The present synthesis consisting of four steps, in the first step we are nitrating the benzotrichloride to obtain the meta-nitrobenzoic acid, which on chlorinated with thionyl chloride to obtain meta nitro benzoyl chloride, which on condensing with morpholine, further reduction with iron and HCl for the formation of the target molecule.

Development of potent dual PDK1/AurA kinase inhibitors for cancer therapy: Lead-optimization, structural insights, and ADME-Tox profile

Bacci, Andrea,Chiarugi, Sara,Gado, Francesca,Garau, Gianpiero,Gul, Sheraz,Huguet, Samuel,Manera, Clementina,Margheritis, Eleonora,Rapposelli, Simona,Rezai, Keyvan,Riveiro, Maria E.,Runfola, Massimiliano,Sestito, Simona,Vazquez, Ramiro

supporting information, (2021/10/08)

We report the synthesis of novel first-in-class 2-oxindole-based derivatives as dual PDK1-AurA kinase inhibitors as a novel strategy to treat Ewing sarcoma. The most potent compound 12 is suitable for progression to in vivo studies. The specific attributes of 12 included nanomolar inhibitory potency against both phosphoinositide-dependent kinase-1 (PDK1) and Aurora A (AurA) kinase, with acceptable in vitro ADME-Tox properties (cytotoxicity in 2 healthy and 14 hematological and solid cancer cell-lines; inhibition of PDE4C1, SIRT7, HDAC4, HDAC6, HDAC8, HDAC9, AurB, CYP1A2, CYP2C9, CYP2C19, CYP2D6, and hERG). X-ray crystallography and docking studies led to the identification of the key AurA and PDK1/12 interactions. Finally, in vitro drug-intake kinetics and in vivo PK appear to indicate that these compounds are attractive lead-structures for the design and synthesis of PDK1/AurA dual-target molecules to further investigate the in vivo efficacy against Ewing Sarcoma.

Photochemical Activation of Aromatic Aldehydes: Synthesis of Amides, Hydroxamic Acids and Esters

Nikitas, Nikolaos F.,Apostolopoulou, Mary K.,Skolia, Elpida,Tsoukaki, Anna,Kokotos, Christoforos G.

supporting information, p. 7915 - 7922 (2021/05/03)

A cheap, facile and metal-free photochemical protocol for the activation of aromatic aldehydes has been developed. Utilizing thioxanthen-9-one as the photocatalyst and cheap household lamps as the light source, a variety of aromatic aldehydes have been activated and subsequently converted in a one-pot reaction into amides, hydroxamic acids and esters in good to high yields. The applicability of this method was highlighted in the synthesis of Moclobemide, a drug against depression and social anxiety. Extended and detailed mechanistic studies have been conducted, in order to determine a plausible mechanism for the reaction.

Palladium-Catalyzed Chlorocarbonylation of Aryl (Pseudo)Halides Through In Situ Generation of Carbon Monoxide

Bismuto, Alessandro,Boehm, Philip,Morandi, Bill,Roediger, Sven

supporting information, p. 17887 - 17896 (2020/08/19)

An efficient palladium-catalyzed chlorocarbonylation of aryl (pseudo)halides that gives access to a wide range of carboxylic acid derivatives has been developed. The use of butyryl chloride as a combined CO and Cl source eludes the need for toxic, gaseous carbon monoxide, thus facilitating the synthesis of high-value products from readily available aryl (pseudo)halides. The combination of palladium(0), Xantphos, and an amine base is essential to promote this broadly applicable catalytic reaction. Overall, this reaction provides access to a great variety of carbonyl-containing products through in situ transformation of the generated aroyl chloride. Combined experimental and computational studies support a reaction mechanism involving in situ generation of CO.

An Efficient Synthesis of New 2-Aryl-5-phenylazenyl-1,3,4-oxadiazole Derivatives from N, N' -Diarylcarbonohydrazides

Kedzia, Anna,Jasiak, Karolina,Kudelko, Agnieszka

supporting information, p. 1745 - 1748 (2018/06/26)

A series of new 1,3,4-oxadiazoles conjugated to aromatic substituents by an azo linker was synthesized in a four-step reaction sequence, involving cyclodehydration of a N, N' -diacylhydrazine fragment and dehydrogenation of the neighboring hydrazine fragm

Design, synthesis, biological evaluation and molecular docking of amide and sulfamide derivatives as Escherichia coli pyruvate dehydrogenase complex E1 inhibitors

He, Haifeng,Feng, Jiangtao,He, Junbo,Xia, Qin,Ren, Yanliang,Wang, Fang,Peng, Hao,He, Hongwu,Feng, Lingling

, p. 4310 - 4320 (2016/01/29)

In this study, a series of novel amide derivatives and sulfamide derivatives as potential E. coli PDHc E1 inhibitors were designed and synthesized by optimizing the linker between triazole and benzene ring moieties based on the structure of lead compound

RhIII-Catalyzed C-H Allylation of Amides and Domino Cycling Synthesis of 3,4-Dihydroisoquinolin-1(2H)-ones with N-Bromosuccinimide

Dai, Huimin,Yu, Chao,Lu, Changsheng,Yan, Hong

supporting information, p. 1255 - 1259 (2016/03/16)

A RhIII-catalyzed C-H allylation of electron-deficient arenes, heteroarenes, and alkenes at room temperature was developed with allyl bromide. The reaction was carried out in diethyl ether without dehydration, and C-H activation was assisted by the directing anionic nitrogen of the aniline-derived amide. Following the allylation, a domino cycling synthesis of 3,4-dihydroisoquinolin-1(2H)-ones with N-bromosuccinimide (NBS) through intramolecular aminobromination of the introduced double bond was achieved. A C-H allylation of amides with allyl halides at room temperature and a tandem synthesis of 3,4-dihydroisoquinolin-1(2H)-ones with N-bromosuccinimide (NBS) are reported.

Transition-Metal-Free Synthesis of N-Aryl Hydroxamic Acids via Insertion of Arynes

Zhang, Lanlan,Geng, Yu,Jin, Zhong

, p. 3542 - 3552 (2016/05/24)

An efficient and transition-metal-free N-arylation of amides via the insertion of arynes into the N-H bonds in the N-alkoxy amides is described. A variety of the reactive functional groups including the reactive aldehyde carbonyl group, furan ring, carbon-carbon double bonds, and free N-H bond of indole are found to be compatible with this process. In particular, the protocol is applicable in the synthesis of structurally diverse N-aryl hydroxamates and hydroxamic acids derived from N-protecting amino acids and peptides. In the presence of multiple amide N-H bonds, the N-arylation reaction can proceed selectively in the N-H bonds of terminal N-OBn amides giving rise to the desired N-aryl hydroxamates.

Synthesis, antitumor activity and mechanism of action of novel 1,3-thiazole derivatives containing hydrazide–hydrazone and carboxamide moiety

He, Haifeng,Wang, Xiaoyan,Shi, Liqiao,Yin, Wenyan,Yang, Ziwen,He, Hongwu,Liang, Ying

supporting information, p. 3263 - 3270 (2016/07/12)

A series of novel 2,4,5-trisubstituted 1,3-thiazole derivatives containing hydrazide–hydrazine, and carboxamide moiety including 46 compounds T were synthesized, and evaluated for their antitumor activity in vitro against a panel of five human cancer cell lines. Eighteen title compounds T displayed higher inhibitory activity than that of 5-Fu against MCF-7, HepG2, BGC-823, Hela, and A549 cell lines. Especially, T1, T26 and T38 exhibit best cytotoxic activity with IC50values of 2.21?μg/mL, 1.67?μg/mL and 1.11?μg/mL, against MCF-7, BCG-823, and HepG2 cell lines, respectively. These results suggested that the combination of 1,3-thiazole, hydrazide–hydrazone, and carboxamide moiety was much favorable to cytotoxicity activity. Furthermore, the flow cytometry analysis revealed that compounds T1 and T38 could induce apoptosis in HepG2 cells, and it was confirmed T38 led the induction of cell apoptosis by S cell-cycle arrest.

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