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Cas Database

2574-03-0

2574-03-0

Identification

  • Product Name:Benzonitrile, 4-nitro-,N-oxide

  • CAS Number: 2574-03-0

  • EINECS:

  • Molecular Weight:164.12

  • Molecular Formula: C7H4 N2 O3

  • HS Code:

  • Mol File:2574-03-0.mol

Synonyms:Benzonitrile,p-nitro-, N-oxide (7CI,8CI); 4-Nitrobenzonitrile N-oxide; 4-Nitrobenzonitrileoxide; p-Nitrobenzonitrile N-oxide; p-Nitrobenzonitrile oxide

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Safety information and MSDS view more

  • Signal Word:no data available

  • Hazard Statement:no data available

  • 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.

  • Fire-fighting measures: Suitable extinguishing media Use water spray, alcohol-resistant foam, dry chemical or carbon dioxide. 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

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Relevant articles and documentsAll total 26 Articles be found

Dibenzazepine-linked isoxazoles: New and potent class of α-glucosidase inhibitors

Umm-E-Farwa,Ullah, Saeed,Khan, Maria Aqeel,Zafar, Humaira,Atia-tul-Wahab,Younus, Munisaa,Choudhary, M. Iqbal,Basha, Fatima Z.

, (2021/05/10)

α-Glucosidase inhibition is a valid approach for controlling hyperglycemia in diabetes. In the current study, new molecules as a hybrid of isoxazole and dibenzazepine scaffolds were designed, based on their literature as antidiabetic agents. For this, a series of dibenzazepine-linked isoxazoles (33–54) was prepared using Nitrile oxide-Alkyne cycloaddition (NOAC) reaction, and evaluated for their α-glucosidase inhibitory activities to explore new hits for treatment of diabetes. Most of the compounds showed potent inhibitory potency against α-glucosidase (EC 3.2.1.20) enzyme (IC50 = 35.62 ± 1.48 to 333.30 ± 1.67 μM) using acarbose as a reference drug (IC50 = 875.75 ± 2.08 μM). Structure-activity relationship, kinetics and molecular docking studies of active isoxazoles were also determined to study enzyme-inhibitor interactions. Compounds 33, 40, 41, 46, 48–50, and 54 showed binding interactions with critical amino acid residues of α-glucosidase enzyme, such as Lys156, Ser157, Asp242, and Gln353.

One-Pot Regioselective Synthesis of 7-Bromo-2H-Benzo[b][1,4]Oxazin-3(4H)-One Linked Isoxazole Hybrids as Anti-Cancer Agents and Their Molecular Docking Studies

Karthik, B.,Kumar, A. Kannan,Nukala, Satheesh Kumar,Ravinder, M.,Swamy, T. Narasimha

, p. 1269 - 1275 (2021/12/23)

Abstract: Regioselective synthesis of some novel 7-bromo-2H-benzo[b][1,4]oxazin-3(4H)-one linked isoxazole hybrids via copper(I) catalyzed one-pot reaction of various aromatic aldehydes with 7-bromo-4-(prop-2-yn-1-yl)-2H-benzo[b][1,4]oxazin-3(4H)-one was developed. The structures of the compounds that are synthesized are confirmed by 1H NMR, 13C NMR, and mass spectra. All the hybrids have been tested for their in vitro anticancer activity against four human cancer cell lines, including HeLa, MCF-7, A549, and PC3. Three of the compounds exhibited remarkable anticancer activity compared to standard drug etoposide. Molecular docking studies with EGFR also strengthened the in vitro anticancer activity.

One-pot Synthesis of Some Novel Xanthine Derived Isoxazoles as Potent Antibacterial Agents

Vidya

, p. 551 - 557 (2021/02/02)

In search of better antibacterial agents, a series of novel xanthine derived 3,5-disubstituted isoxazole derivatives were synthesized (3a-3j) in one-pot using 8-chloro-1,3-dimethyl-7-(prop-2-yn-1-yl)-1H-purine-2,6(3H,7H)-dione and aromatic aldehydes and f

One-pot synthesis of novel ether-linked diisoxazole derivatives via sequential O-propargylation and 1,3-dipolar cycloaddition from 2-bromohomoallylic alcohols

Zhang, Xiao-Lan,Wei, Mei-Hong,Chen, Jun-Min,Liu, Xiao-Ling

, p. 97 - 103 (2019/11/16)

A simple and efficient, one-pot approach for the synthesis of ether-linked diisoxazole derivatives has been developed through sequential reactions, which includes O-propargylation of 2-bromohomoallylic alcohols with propargyl bromide in the presence of so

1,3-Dipolar cycloaddition reactions of acyl phosphonates with nitrile oxides: synthesis of phosphonate-containing dioxazole derivatives

Polat-Cakir, Sidika

, p. 461 - 467 (2020/12/09)

New phosphonate-containing five-membered heterocyclic dioxazole derivatives are synthesized via 1,3-dipolar cycloaddition reactions of nitrile oxides used as dipole with acyl phosphonates under basic conditions. Herein, acyl phosphonates take part in the

Process route upstream and downstream products

Process route

4-nitrobenzohydroximoyl chloride
1011-84-3

4-nitrobenzohydroximoyl chloride

p-nitrobenzonitrile oxide
2574-03-0

p-nitrobenzonitrile oxide

Conditions
Conditions Yield
With triethylamine; In diethyl ether; at -5 ℃;
94%
With triethylamine; In diethyl ether; at -15 ℃;
With triethylamine; In benzene; Ambient temperature;
With TEA; In diethyl ether; for 0.0833333h;
With triethylamine; In tetrahydrofuran; at 20 ℃; for 0.166667h;
With triethylamine; In ethyl acetate; at 0 ℃; for 0.0833333h;
With triethylamine; In dichloromethane;
With triethylamine; In tetrahydrofuran; at 20 ℃; Inert atmosphere;
With triethylamine; In toluene; at 0 - 20 ℃; Inert atmosphere;
With potassium carbonate; In water;
4-nitrobenzaldehyde oxime
1129-37-9,174848-02-3,20707-69-1

4-nitrobenzaldehyde oxime

p-nitrobenzonitrile oxide
2574-03-0

p-nitrobenzonitrile oxide

Conditions
Conditions Yield
With N-Bromosuccinimide; triethylamine; In dichloromethane;
With N-chloro-succinimide; In chloroform; at 20 ℃; for 0.333333h;
With chloroamine-T; In water; tert-butyl alcohol; at 20 ℃;
With chloroamine-T; In ethanol; at 20 ℃; for 0.0833333h;
With chloroamine-T; In water; tert-butyl alcohol; at 20 ℃;
With N-chloro-succinimide; In N,N-dimethyl-formamide;
With [hydroxy(tosyloxy)iodo]benzene; In acetonitrile; at 80 ℃; for 0.0833333h;
With N-chloro-succinimide; triethylamine; In chloroform; at 20 ℃; for 3h;
Multi-step reaction with 2 steps
1: N-chloro-succinimide / N,N-dimethyl-formamide
2: triethylamine / dichloromethane
With N-chloro-succinimide; triethylamine; In dichloromethane; N,N-dimethyl-formamide;
With chloramine T trihydrate; In water; tert-butyl alcohol; at 20 ℃; for 0.25h;
With chloroamine-T; In water; tert-butyl alcohol; for 0.25h;
Multi-step reaction with 2 steps
1: N-chloro-succinimide / N,N-dimethyl-formamide / 3.33 h / 20 - 35 °C
2: potassium carbonate / water
With N-chloro-succinimide; potassium carbonate; In water; N,N-dimethyl-formamide;
With sodium salt of N-methyl toluenesulfonamide; In water; tert-butyl alcohol; for 0.333333h;
4-nitrobenzaldehdye
555-16-8

4-nitrobenzaldehdye

p-nitrobenzonitrile oxide
2574-03-0

p-nitrobenzonitrile oxide

Conditions
Conditions Yield
Multi-step reaction with 2 steps
1: hydroxylamine hydrochloride; sodium hydroxide / 2-methyl-propan-2-ol; H2O / 20 °C
2: chloramine-T trihydrate / 2-methyl-propan-2-ol; H2O / 20 °C
With sodium hydroxide; hydroxylamine hydrochloride; chloroamine-T; In water; tert-butyl alcohol;
Multi-step reaction with 2 steps
1: hydroxylamine hydrochloride; sodium hydroxide / water; tert-butyl alcohol / 20 °C
2: chloroamine-T / water; tert-butyl alcohol / 20 °C
With hydroxylamine hydrochloride; chloroamine-T; sodium hydroxide; In water; tert-butyl alcohol;
4-nitrobenzaldehdye; With hydroxylamine hydrochloride; In water; tert-butyl alcohol; at 20 ℃; for 1h;
With chloroamine-T; at 20 ℃; for 0.0833333h;
Multi-step reaction with 2 steps
1: pyridine; hydroxylamine hydrochloride / ethanol / Reflux
2: [hydroxy(tosyloxy)iodo]benzene / acetonitrile / 0.08 h / 80 °C
With pyridine; [hydroxy(tosyloxy)iodo]benzene; hydroxylamine hydrochloride; In ethanol; acetonitrile;
Multi-step reaction with 2 steps
1: hydroxylamine hydrochloride; sodium acetate / methanol / 3 h / 20 °C
2: N-chloro-succinimide; triethylamine / chloroform / 3 h / 20 °C
With N-chloro-succinimide; hydroxylamine hydrochloride; sodium acetate; triethylamine; In methanol; chloroform;
Multi-step reaction with 3 steps
1: hydroxylamine hydrochloride; triethylamine / ethanol; water / 0.75 h
2: N-chloro-succinimide / N,N-dimethyl-formamide
3: triethylamine / dichloromethane
With N-chloro-succinimide; hydroxylamine hydrochloride; triethylamine; In ethanol; dichloromethane; water; N,N-dimethyl-formamide;
Multi-step reaction with 2 steps
1: hydroxylamine hydrochloride; sodium hydroxide / tert-butyl alcohol; water / 1 h / 20 °C
2: chloramine T trihydrate / tert-butyl alcohol; water / 0.25 h / 20 °C
With hydroxylamine hydrochloride; chloramine T trihydrate; sodium hydroxide; In water; tert-butyl alcohol;
Multi-step reaction with 2 steps
1: hydroxylamine hydrochloride; sodium hydroxide / tert-butyl alcohol; water / 1 h / 20 °C
2: chloroamine-T / tert-butyl alcohol; water / 0.25 h
With hydroxylamine hydrochloride; chloroamine-T; sodium hydroxide; In water; tert-butyl alcohol;
4-nitrobenzaldehdye; With hydroxylamine hydrochloride; sodium hydroxide; In water; tert-butyl alcohol; at 20 ℃; for 0.5h;
With chloroamine-T; In water; tert-butyl alcohol; at 20 ℃; for 0.166667h;
Multi-step reaction with 3 steps
1: hydroxylamine hydrochloride; sodium hydrogencarbonate / ethanol / 2 h / 50 °C
2: N-chloro-succinimide / N,N-dimethyl-formamide / 3.33 h / 20 - 35 °C
3: potassium carbonate / water
With N-chloro-succinimide; hydroxylamine hydrochloride; sodium hydrogencarbonate; potassium carbonate; In ethanol; water; N,N-dimethyl-formamide;
Multi-step reaction with 2 steps
1: hydroxylamine hydrochloride; sodium hydroxide / tert-butyl alcohol; water / 1 h / 20 °C
2: sodium salt of N-methyl toluenesulfonamide / tert-butyl alcohol; water / 0.33 h
With hydroxylamine hydrochloride; sodium salt of N-methyl toluenesulfonamide; sodium hydroxide; In water; tert-butyl alcohol;
(Z)-4-nitrobenzohydroximoyl chloride
58402-81-6

(Z)-4-nitrobenzohydroximoyl chloride

Conditions
Conditions Yield
With sodium hydroxide; In water; at 0 ℃; for 0.166667h;
p-Nitrobenzhydroxamylchlorid

p-Nitrobenzhydroxamylchlorid

p-nitrobenzonitrile oxide
2574-03-0

p-nitrobenzonitrile oxide

Conditions
Conditions Yield
With triethylamine; In diethyl ether;
4-nitro-benzoyl chloride
122-04-3

4-nitro-benzoyl chloride

p-nitrobenzonitrile oxide
2574-03-0

p-nitrobenzonitrile oxide

Conditions
Conditions Yield
Multi-step reaction with 2 steps
1: NH2OH*HCl / benzene
2: 1.) SOCl2, 2.) Et3N / 1.) benzene, reflux, 2.) ether
With thionyl chloride; hydroxylamine hydrochloride; triethylamine; In benzene;
4-nitrobenzohydroximinoyl chloride

4-nitrobenzohydroximinoyl chloride

p-nitrobenzonitrile oxide
2574-03-0

p-nitrobenzonitrile oxide

Conditions
Conditions Yield
In benzene;
p-nitrobenzonitrile oxide
2574-03-0

p-nitrobenzonitrile oxide

Conditions
Conditions Yield
4-nitrobenzohydroximoyl chloride
1011-84-3

4-nitrobenzohydroximoyl chloride

p-nitrobenzonitrile oxide
2574-03-0

p-nitrobenzonitrile oxide

Conditions
Conditions Yield
With triethylamine; In diethyl ether; at -5 ℃;
94%
With triethylamine; In diethyl ether; at -15 ℃;
With triethylamine; In benzene; Ambient temperature;
With TEA; In diethyl ether; for 0.0833333h;
With triethylamine; In tetrahydrofuran; at 20 ℃; for 0.166667h;
With triethylamine; In ethyl acetate; at 0 ℃; for 0.0833333h;
With triethylamine; In dichloromethane;
With triethylamine; In tetrahydrofuran; at 20 ℃; Inert atmosphere;
With triethylamine; In toluene; at 0 - 20 ℃; Inert atmosphere;
With potassium carbonate; In water;
4-nitrobenzaldehyde oxime
1129-37-9,174848-02-3,20707-69-1

4-nitrobenzaldehyde oxime

p-nitrobenzonitrile oxide
2574-03-0

p-nitrobenzonitrile oxide

Conditions
Conditions Yield
With N-Bromosuccinimide; triethylamine; In dichloromethane;
With N-chloro-succinimide; In chloroform; at 20 ℃; for 0.333333h;
With chloroamine-T; In water; tert-butyl alcohol; at 20 ℃;
With chloroamine-T; In ethanol; at 20 ℃; for 0.0833333h;
With chloroamine-T; In water; tert-butyl alcohol; at 20 ℃;
With N-chloro-succinimide; In N,N-dimethyl-formamide;
With [hydroxy(tosyloxy)iodo]benzene; In acetonitrile; at 80 ℃; for 0.0833333h;
With N-chloro-succinimide; triethylamine; In chloroform; at 20 ℃; for 3h;
Multi-step reaction with 2 steps
1: N-chloro-succinimide / N,N-dimethyl-formamide
2: triethylamine / dichloromethane
With N-chloro-succinimide; triethylamine; In dichloromethane; N,N-dimethyl-formamide;
With chloramine T trihydrate; In water; tert-butyl alcohol; at 20 ℃; for 0.25h;
With chloroamine-T; In water; tert-butyl alcohol; for 0.25h;
Multi-step reaction with 2 steps
1: N-chloro-succinimide / N,N-dimethyl-formamide / 3.33 h / 20 - 35 °C
2: potassium carbonate / water
With N-chloro-succinimide; potassium carbonate; In water; N,N-dimethyl-formamide;
With sodium salt of N-methyl toluenesulfonamide; In water; tert-butyl alcohol; for 0.333333h;

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