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121-90-4

121-90-4

Identification

Synonyms:Benzoylchloride, m-nitro- (7CI,8CI);3-Nitrobenzoic acid chloride;3-Nitrobenzoylchloride;NSC 5380;

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Safety information and MSDS view more

  • Pictogram(s):CorrosiveC

  • Hazard Codes:C

  • Signal Word:Danger

  • Hazard Statement:H311 Toxic in contact with skinH314 Causes severe skin burns and eye damage

  • First-aid measures: General adviceConsult a physician. Show this safety data sheet to the doctor in attendance.If inhaled If breathed in, move person into fresh air. If not breathing, give artificial respiration. Consult a physician. In case of skin contact Wash off with soap and plenty of water. Consult a physician. In case of eye contact Rinse thoroughly with plenty of water for at least 15 minutes and consult a physician. If swallowed Never give anything by mouth to an unconscious person. Rinse mouth with water. Consult a physician. ACUTE/CHRONIC HAZARDS: This chemical 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-fighting measures: Suitable extinguishing media Fires involving this material can be controlled with a dry chemical, carbon dioxide or Halon extinguisher. This chemical is combustible. Wear self-contained breathing apparatus for firefighting if necessary.

  • Accidental release measures: Use personal protective equipment. Avoid dust formation. Avoid breathing vapours, mist or gas. Ensure adequate ventilation. Evacuate personnel to safe areas. Avoid breathing dust. For personal protection see section 8. Prevent further leakage or spillage if safe to do so. Do not let product enter drains. Discharge into the environment must be avoided. Pick up and arrange disposal. Sweep up and shovel. Keep in suitable, closed containers for disposal.

  • Handling and storage: Avoid contact with skin and eyes. Avoid formation of dust and aerosols. Avoid exposure - obtain special instructions before use.Provide appropriate exhaust ventilation at places where dust is formed. For precautions see section 2.2. Store in cool place. Keep container tightly closed in a dry and well-ventilated place.

  • Exposure controls/personal protection:Occupational Exposure limit valuesBiological limit values Handle in accordance with good industrial hygiene and safety practice. Wash hands before breaks and at the end of workday. Eye/face protection Safety glasses with side-shields conforming to EN166. Use equipment for eye protection tested and approved under appropriate government standards such as NIOSH (US) or EN 166(EU). Skin protection Wear impervious clothing. The type of protective equipment must be selected according to the concentration and amount of the dangerous substance at the specific workplace. Handle with gloves. Gloves must be inspected prior to use. Use proper glove removal technique(without touching glove's outer surface) to avoid skin contact with this product. Dispose of contaminated gloves after use in accordance with applicable laws and good laboratory practices. Wash and dry hands. The selected protective gloves have to satisfy the specifications of EU Directive 89/686/EEC and the standard EN 374 derived from it. Respiratory protection Wear dust mask when handling large quantities. Thermal hazards

Supplier and reference price view more

  • Manufacture/Brand
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  • Purchase
  • Manufacture/Brand:TCI Chemical
  • Product Description:3-Nitrobenzoyl Chloride >98.0%(GC)(T)
  • Packaging:500g
  • Price:$ 223
  • Delivery:In stock
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  • Manufacture/Brand:TCI Chemical
  • Product Description:3-Nitrobenzoyl Chloride >98.0%(GC)(T)
  • Packaging:25g
  • Price:$ 25
  • Delivery:In stock
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  • Manufacture/Brand:Sigma-Aldrich
  • Product Description:3-Nitrobenzoyl chloride 98%
  • Packaging:25g
  • Price:$ 27.5
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  • Manufacture/Brand:Frontier Specialty Chemicals
  • Product Description:3-Nitrobenzoyl chloride
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  • Price:$ 84
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  • Manufacture/Brand:Frontier Specialty Chemicals
  • Product Description:3-Nitrobenzoyl chloride
  • Packaging:25g
  • Price:$ 26
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  • Product Description:3-Nitrobenzoyl chloride 98%
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  • Price:$ 24
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  • Manufacture/Brand:Alfa Aesar
  • Product Description:3-Nitrobenzoyl chloride 98%
  • Packaging:1000g
  • Price:$ 458
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  • Manufacture/Brand:Alfa Aesar
  • Product Description:3-Nitrobenzoyl chloride, 98%
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  • Manufacture/Brand:Alfa Aesar
  • Product Description:3-Nitrobenzoyl chloride, 98%
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  • Manufacture/Brand:AK Scientific
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Relevant articles and documentsAll total 111 Articles be found

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.

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.

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.

Process route upstream and downstream products

Process route

benzoyl chloride
98-88-4

benzoyl chloride

m-nitrobenzoic acid chloride
121-90-4

m-nitrobenzoic acid chloride

2-nitrobenzyl chloride
610-14-0

2-nitrobenzyl chloride

Conditions
Conditions Yield
With methanesulfonic acid; oxygen; Nitrogen dioxide; ozone; In 1,2-dichloro-ethane; at -10 ℃; for 3h; Product distribution;
With oxygen; Nitrogen dioxide; ozone; In dichloromethane; at -10 ℃; for 3h; Yield given;
3-nitrobenzoic acid
121-92-6

3-nitrobenzoic acid

benzoyl chloride
98-88-4

benzoyl chloride

m-nitrobenzoic acid chloride
121-90-4

m-nitrobenzoic acid chloride

Conditions
Conditions Yield
With Benzotrichlorid; iron(III) chloride; In benzene; at 55 ℃; Product distribution; Rate constant; Thermodynamic data; ΔE(excit.), var. temp.;
m-iodonitrobenzene
645-00-1

m-iodonitrobenzene

butyryl chloride
141-75-3

butyryl chloride

m-nitrobenzoic acid chloride
121-90-4

m-nitrobenzoic acid chloride

Conditions
Conditions Yield
With 1,4-diaza-bicyclo[2.2.2]octane; tris-(dibenzylideneacetone)dipalladium(0); 4,5-bis(diphenylphosphino)-9,9-dimethylxanthene; In o-xylene; at 125 ℃; for 16h; Sealed tube; Inert atmosphere;
oxalyl dichloride
79-37-8

oxalyl dichloride

3-nitrobenzoic acid
121-92-6

3-nitrobenzoic acid

m-nitrobenzoic acid chloride
121-90-4

m-nitrobenzoic acid chloride

Conditions
Conditions Yield
In N,N-dimethyl-formamide; benzene;
3-nitro-benzaldehyde
99-61-6

3-nitro-benzaldehyde

m-nitrobenzoic acid chloride
121-90-4

m-nitrobenzoic acid chloride

Conditions
Conditions Yield
Multi-step reaction with 2 steps
1: potassium permanganate / water
2: thionyl chloride
With potassium permanganate; thionyl chloride; In water;
With N-chloro-succinimide; thio-xanthene-9-one; In acetonitrile; at 20 ℃; for 7h; Irradiation;
3-nitrobenzoic acid hydrazide
618-94-0

3-nitrobenzoic acid hydrazide

m-nitrobenzoic acid chloride
121-90-4

m-nitrobenzoic acid chloride

Conditions
Conditions Yield
With hydrogenchloride; nitromethane; chlorine;
oxalyl dichloride
79-37-8

oxalyl dichloride

m-nitrobenzoic acid chloride
121-90-4

m-nitrobenzoic acid chloride

Conditions
Conditions Yield
With benzene;
oxalyl dichloride
79-37-8

oxalyl dichloride

m-nitrobenzoic acid chloride
121-90-4

m-nitrobenzoic acid chloride

Conditions
Conditions Yield
With benzene;
benzoic acid methyl ester
93-58-3,5705-52-2,80226-58-0

benzoic acid methyl ester

m-nitrobenzoic acid chloride
121-90-4

m-nitrobenzoic acid chloride

Conditions
Conditions Yield
Multi-step reaction with 3 steps
1: sulfuric acid; nitric acid / 1 h / 4 °C
2: potassium hydroxide; water / 1 h / Reflux
3: thionyl chloride / tetrahydrofuran / 24 h / 20 °C / Inert atmosphere
With thionyl chloride; sulfuric acid; water; nitric acid; potassium hydroxide; In tetrahydrofuran;
methyl 3-nitrobenzoate
618-95-1

methyl 3-nitrobenzoate

m-nitrobenzoic acid chloride
121-90-4

m-nitrobenzoic acid chloride

Conditions
Conditions Yield
Multi-step reaction with 2 steps
1: potassium hydroxide; water / 1 h / Reflux
2: thionyl chloride / tetrahydrofuran / 24 h / 20 °C / Inert atmosphere
With thionyl chloride; water; potassium hydroxide; In tetrahydrofuran;

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