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1000339-52-5

1000339-52-5

Identification

Synonyms:BENZONITRILE, 3-FLUORO-2-NITRO-;2-Cyano-6-fluoronitrobenzene;

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Safety information and MSDS view more

  • Signal Word:Danger

  • Hazard Statement:H301 Toxic if swallowedH311 Toxic in contact with skin H331 Toxic if inhaled

  • 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

Supplier and reference price view more

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  • Manufacture/Brand:TRC
  • Product Description:3-Fluoro-2-nitrobenzonitrile
  • Packaging:100mg
  • Price:$ 65
  • Delivery:In stock
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  • Manufacture/Brand:SynQuest Laboratories
  • Product Description:3-Fluoro-2-nitrobenzonitrile 96%
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  • Manufacture/Brand:SynQuest Laboratories
  • Product Description:3-Fluoro-2-nitrobenzonitrile 96%
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  • Manufacture/Brand:SynQuest Laboratories
  • Product Description:3-Fluoro-2-nitrobenzonitrile 96%
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  • Product Description:3-Fluoro-2-nitrobenzonitrile 95+%
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  • Manufacture/Brand:Matrix Scientific
  • Product Description:3-Fluoro-2-nitrobenzonitrile 95+%
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  • Manufacture/Brand:Matrix Scientific
  • Product Description:3-Fluoro-2-nitrobenzonitrile 95+%
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Relevant articles and documentsAll total 1 Articles be found

Optimization of potent inhibitors of P. falciparum dihydroorotate dehydrogenase for the treatment of malaria

Skerlj, Renato T.,Bastos, Cecilia M.,Booker, Michael L.,Kramer, Martin L.,Barker, Robert H.,Celatka, Cassandra A.,O'Shea, Thomas J.,Munoz, Benito,Sidhu, Amar Bir,Cortese, Joseph F.,Wittlin, Sergio,Papastogiannidis, Petros,Angulo-Barturen, Inigo,Jimenez-Diaz, Maria Belen,Sybertz, Edmund

supporting information; experimental part, p. 708 - 713 (2011/11/04)

Inhibition of dihydroorotate dehydrogenase (DHODH) for P. falciparum potentially represents a new treatment option for malaria, since DHODH catalyzes the rate-limiting step in the pyrimidine biosynthetic pathway and P. falciparum is unable to salvage pyrimidines and must rely on de novo biosynthesis for survival. We report herein the synthesis and structure-activity relationship of a series of 5-(2-methylbenzimidazol-1-yl)-N-alkylthiophene-2-carboxamides that are potent inhibitors against PfDHODH but do not inhibit the human enzyme. On the basis of efficacy observed in three mouse models of malaria, acceptable safety pharmacology risk assessment and safety toxicology profile in rodents, lack of potential drug-drug interactions, acceptable ADME/pharmacokinetic profile, and projected human dose, 5-(4-cyano-2-methyl-1H-benzo[d]imidazol-1-yl) -N-cyclopropylthiophene-2-carboxamide 2q was identified as a potential drug development candidate.

Process route upstream and downstream products

Process route

copper(l) cyanide

copper(l) cyanide

2?bromo?6?fluoronitrobenzene
886762-70-5

2?bromo?6?fluoronitrobenzene

3-fluoro-2-nitrobenzonitrile
1000339-52-5

3-fluoro-2-nitrobenzonitrile

Conditions
Conditions Yield
In N,N-dimethyl-formamide; for 1h; Reflux; Inert atmosphere;
81%
3-fluoro-2-nitrobenzonitrile
1000339-52-5

3-fluoro-2-nitrobenzonitrile

4-amino-o-xylene
95-64-7

4-amino-o-xylene

3-((3,4-dimethylphenyl)amino)-2-nitrobenzonitrile

3-((3,4-dimethylphenyl)amino)-2-nitrobenzonitrile

Conditions
Conditions Yield
4-amino-o-xylene; With sodium hydride; In tetrahydrofuran; for 1h;
3-fluoro-2-nitrobenzonitrile; In tetrahydrofuran; at 20 - 25 ℃; for 16h;
81%
3,5-dichlorobenzensulfonyl chloride
705-21-5

3,5-dichlorobenzensulfonyl chloride

(R)-2-amino-3-methylbutanol
4276-09-9,473-75-6

(R)-2-amino-3-methylbutanol

3-fluoro-2-nitrobenzonitrile
1000339-52-5

3-fluoro-2-nitrobenzonitrile

5,8-dimethyl-1-naphthol
78112-43-3

5,8-dimethyl-1-naphthol

C<sub>30</sub>H<sub>28</sub>Cl<sub>2</sub>N<sub>2</sub>O<sub>4</sub>S

C30H28Cl2N2O4S

Conditions
Conditions Yield
5,8-dimethyl-1-naphthol; With sodium hydride; In tetrahydrofuran; mineral oil; at 0 ℃; for 1h;
3-fluoro-2-nitrobenzonitrile; In tetrahydrofuran; mineral oil; at 20 ℃; for 3h;
3,5-dichlorobenzensulfonyl chloride; (R)-2-amino-3-methylbutanol; Further stages;
83%
3,5-dichlorobenzensulfonyl chloride
705-21-5

3,5-dichlorobenzensulfonyl chloride

(R)-2-amino-3-methylbutanol
4276-09-9,473-75-6

(R)-2-amino-3-methylbutanol

α-naphthol
90-15-3

α-naphthol

3-fluoro-2-nitrobenzonitrile
1000339-52-5

3-fluoro-2-nitrobenzonitrile

C<sub>28</sub>H<sub>24</sub>Cl<sub>2</sub>N<sub>2</sub>O<sub>4</sub>S

C28H24Cl2N2O4S

Conditions
Conditions Yield
α-naphthol; With sodium hydride; In tetrahydrofuran; mineral oil; at 0 ℃; for 1h;
3-fluoro-2-nitrobenzonitrile; In tetrahydrofuran; mineral oil; at 20 ℃; for 3h;
3,5-dichlorobenzensulfonyl chloride; (R)-2-amino-3-methylbutanol; Further stages;
3,5-dichlorobenzensulfonyl chloride
705-21-5

3,5-dichlorobenzensulfonyl chloride

(R)-2-amino-3-methylbutanol
4276-09-9,473-75-6

(R)-2-amino-3-methylbutanol

3,5-dimethylcyclohexanol
767-13-5

3,5-dimethylcyclohexanol

3-fluoro-2-nitrobenzonitrile
1000339-52-5

3-fluoro-2-nitrobenzonitrile

C<sub>26</sub>H<sub>32</sub>Cl<sub>2</sub>N<sub>2</sub>O<sub>4</sub>S
1192815-29-4

C26H32Cl2N2O4S

Conditions
Conditions Yield
3,5-dimethylcyclohexanol; With sodium hydride; In tetrahydrofuran; mineral oil; at 0 ℃; for 1h;
3-fluoro-2-nitrobenzonitrile; In tetrahydrofuran; mineral oil; at 20 ℃; for 3h;
3,5-dichlorobenzensulfonyl chloride; (R)-2-amino-3-methylbutanol; Further stages;
3-fluoro-2-nitrobenzonitrile
1000339-52-5

3-fluoro-2-nitrobenzonitrile

1-t-Butoxycarbonylpiperazine
57260-71-6

1-t-Butoxycarbonylpiperazine

tert-butyl 4-(3-cyano-2-nitrophenyl)piperazine-1-carboxylate

tert-butyl 4-(3-cyano-2-nitrophenyl)piperazine-1-carboxylate

Conditions
Conditions Yield
With potassium carbonate; In N,N-dimethyl-formamide; at 160 ℃; for 5h;
91%
3-fluoro-2-nitrobenzonitrile
1000339-52-5

3-fluoro-2-nitrobenzonitrile

5-chloro-6-fluoro-1-(tetrahydro-2H-pyran-2-yl)-1H-indazol-4-ol

5-chloro-6-fluoro-1-(tetrahydro-2H-pyran-2-yl)-1H-indazol-4-ol

3-{[5-chloro-6-fluoro-1-(oxan-2-yl)-1H-indazol-4-yl]oxy}-2-nitrobenzonitrile

3-{[5-chloro-6-fluoro-1-(oxan-2-yl)-1H-indazol-4-yl]oxy}-2-nitrobenzonitrile

Conditions
Conditions Yield
With potassium carbonate; In N,N-dimethyl acetamide; at 100 ℃; for 1h; Inert atmosphere;
87%
3-fluoro-2-nitrobenzonitrile
1000339-52-5

3-fluoro-2-nitrobenzonitrile

aniline
62-53-3

aniline

2-nitro-3-(phenylamino)benzonitrile

2-nitro-3-(phenylamino)benzonitrile

Conditions
Conditions Yield
aniline; With sodium hydride; In tetrahydrofuran; for 1h;
3-fluoro-2-nitrobenzonitrile; In tetrahydrofuran; at 20 - 25 ℃; for 16h;
83%
3-fluoro-2-nitrobenzonitrile
1000339-52-5

3-fluoro-2-nitrobenzonitrile

1-amino-3-methylbenzene
108-44-1

1-amino-3-methylbenzene

2-nitro-3-(m-tolylamino)benzonitrile

2-nitro-3-(m-tolylamino)benzonitrile

Conditions
Conditions Yield
1-amino-3-methylbenzene; With sodium hydride; In tetrahydrofuran; for 1h;
3-fluoro-2-nitrobenzonitrile; In tetrahydrofuran; at 20 - 25 ℃; for 16h;
79%
3,4,5-trimethylaniline
1639-31-2

3,4,5-trimethylaniline

3-fluoro-2-nitrobenzonitrile
1000339-52-5

3-fluoro-2-nitrobenzonitrile

2-nitro-3-((3,4,5-trimethylphenyl)amino)benzonitrile

2-nitro-3-((3,4,5-trimethylphenyl)amino)benzonitrile

Conditions
Conditions Yield
3,4,5-trimethylaniline; With sodium hydride; In tetrahydrofuran; at 20 - 25 ℃; for 1h;
3-fluoro-2-nitrobenzonitrile; In tetrahydrofuran; at 20 - 25 ℃; for 16h;
82%

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