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Cas Database

623-03-0

623-03-0

Identification

  • Product Name:4-Chlorobenzonitrile

  • CAS Number: 623-03-0

  • EINECS:210-765-4

  • Molecular Weight:137.568

  • Molecular Formula: C7H4ClN

  • HS Code:29269095

  • Mol File:623-03-0.mol

Synonyms:Benzonitrile,p-chloro- (8CI);1-Chloro-4-benzonitrile;1-Chloro-4-cyanobenzene;1-Cyano-4-chlorobenzene;4-Chlorobenzonitril;

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Safety information and MSDS view more

  • Pictogram(s):HarmfulXn

  • Hazard Codes:Xn

  • Signal Word:Warning

  • Hazard Statement:H302 Harmful if swallowedH312 Harmful in contact with skin H319 Causes serious eye irritation H412 Harmful to aquatic life with long lasting effects

  • 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

  • Manufacture/Brand
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  • Manufacture/Brand:TRC
  • Product Description:4-Chlorobenzonitrile
  • Packaging:2.5g
  • Price:$ 60
  • Delivery:In stock
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  • Manufacture/Brand:TCI Chemical
  • Product Description:4-Chlorobenzonitrile >98.0%(GC)
  • Packaging:500g
  • Price:$ 139
  • Delivery:In stock
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  • Manufacture/Brand:TCI Chemical
  • Product Description:4-Chlorobenzonitrile >98.0%(GC)
  • Packaging:25g
  • Price:$ 17
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  • Manufacture/Brand:SynQuest Laboratories
  • Product Description:4-Chlorobenzonitrile 98%
  • Packaging:1 kg
  • Price:$ 840
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  • Manufacture/Brand:SynQuest Laboratories
  • Product Description:4-Chlorobenzonitrile 98%
  • Packaging:250 g
  • Price:$ 264
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  • Manufacture/Brand:SynQuest Laboratories
  • Product Description:4-Chlorobenzonitrile 98%
  • Packaging:50 g
  • Price:$ 72
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  • Manufacture/Brand:Sigma-Aldrich
  • Product Description:4-Chlorobenzonitrile 99%
  • Packaging:100g
  • Price:$ 153
  • Delivery:In stock
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  • Manufacture/Brand:Sigma-Aldrich
  • Product Description:4-Chlorobenzonitrile 99%
  • Packaging:25g
  • Price:$ 45
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  • Manufacture/Brand:Matrix Scientific
  • Product Description:4-Chlorobenzonitrile 95+%
  • Packaging:25g
  • Price:$ 19
  • Delivery:In stock
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  • Manufacture/Brand:Matrix Scientific
  • Product Description:4-Chlorobenzonitrile 95+%
  • Packaging:100g
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Relevant articles and documentsAll total 602 Articles be found

-

Jordan,Dyas,Hill

, p. 2383,2385 (1941)

-

-

Hauser,Moore

, p. 4526,4527,4528 (1933)

-

Nitrile Synthesis via Desulfonylative-Smiles Rearrangement

Abe, Masahiro,Nitta, Sayasa,Miura, Erina,Kimachi, Tetsutaro,Inamoto, Kiyofumi

, p. 4460 - 4467 (2022/03/15)

Herein, we designed a simple nitrile synthesis from N-[(2-nitrophenyl)sulfonyl]benzamides via base-promoted intramolecular nucleophilic aromatic substitution. The process features redox-neutral conditions as well as no requirement of toxic cyanide species and transition metals. Our process shows broad scope and various functional group compatibility, affording a variety of (hetero)aromatic nitriles in good to excellent yields.

Visible-Light-Promoted Metal-Free Synthesis of (Hetero)Aromatic Nitriles from C(sp3)?H Bonds**

Murugesan, Kathiravan,Donabauer, Karsten,K?nig, Burkhard

supporting information, p. 2439 - 2445 (2020/12/07)

The metal-free activation of C(sp3)?H bonds to value-added products is of paramount importance in organic synthesis. We report the use of the commercially available organic dye 2,4,6-triphenylpyrylium tetrafluoroborate (TPP) for the conversion of methylarenes to the corresponding aryl nitriles via a photocatalytic process. Applying this methodology, a variety of cyanobenzenes have been synthesized in good to excellent yield under metal- and cyanide-free conditions. We demonstrate the scope of the method with over 50 examples including late-stage functionalization of drug molecules (celecoxib) and complex structures such as l-menthol, amino acids, and cholesterol derivatives. Furthermore, the presented synthetic protocol is applicable for gram-scale reactions. In addition to methylarenes, selected examples for the cyanation of aldehydes, alcohols and oximes are demonstrated as well. Detailed mechanistic investigations have been carried out using time-resolved luminescence quenching studies, control experiments, and NMR spectroscopy as well as kinetic studies, all supporting the proposed catalytic cycle.

METHOD FOR PRODUCING AROMATIC NITRILE COMPOUND AND CATALYST FOR SYNTHESIS OF AROMATIC NITRILE COMPOUND

-

Paragraph 0053-0065; 0099-0104, (2021/05/07)

PROBLEM TO BE SOLVED: To efficiently produce an aromatic nitrile compound by oxidizing a methyl group directly bonded to an aromatic ring into a cyano group by ammoxidation. SOLUTION: The present invention relates to a method for producing an aromatic nitrile compound wherein a zeolite carrying at least one selected from the group consisting of an alkali metal and an alkaline earth metal is used to, in the presence of ammonia, oxidize an aromatic compound having a methyl group bound to a carbon atom of an aromatic ring with oxygen. SELECTED DRAWING: Figure 2 COPYRIGHT: (C)2021,JPOandINPIT

Unprecedented Catalysis of Cs+Single Sites Confined in y Zeolite Pores for Selective Csp3-H Bond Ammoxidation: Transformation of Inactive Cs+Ions with a Noble Gas Electronic Structure to Active Cs+Single Sites

Acharyya, Shankha S.,Ghosh, Shilpi,Iwasawa, Yasuhiro,Kaneko, Takuma,Sasaki, Takehiko,Yoshida, Yusuke

, p. 6698 - 6708 (2021/06/25)

We report the transformation of Cs+ ions with an inactive noble gas electronic structure to active Cs+ single sites chemically confined in Y zeolite pores (Cs+/Y), which provides an unprecedented catalysis for oxidative cyanation (ammoxidation) of Csp3-H bonds with O2 and NH3, although in general, alkali and alkaline earth metal ions without a moderate redox property cannot activate Csp3-H bonds. The Cs+/Y catalyst was proved to be highly efficient in the synthesis of aromatic nitriles with yields >90% in the selective ammoxidation of toluene and its derivatives as test reactions. The mechanisms for the genesis of active Cs+ single sites and the ammoxidation pathway of Csp3-H bonds were rationalized by density functional theory (DFT) simulations. The chemical confinement of large-sized Cs+ ions with the pore architecture of a Y zeolite supercage rendered the highest occupied molecular orbital (HOMO)-lowest unoccupied molecular orbital (LUMO) gap reduction, HOMO component change, and preferable coordination arrangement for the selective reaction promotion, which provides a trimolecular assembly platform to enable the coordination-promoted concerted ammoxidation pathway working closely on each Cs+ single site. The new reaction pathway without involvement of O2-dissociated O atom and lattice oxygen differs from the traditional redox catalysis mechanisms for the selective ammoxidation.

SO2F2-mediated oxidation of primary and tertiary amines with 30% aqueous H2O2 solution

Liao, Xudong,Zhou, Yi,Ai, Chengmei,Ye, Cuijiao,Chen, Guanghui,Yan, Zhaohua,Lin, Sen

supporting information, (2021/11/01)

A highly efficient and selective oxidation of primary and tertiary amines employing SO2F2/H2O2/base system was described. Anilines were converted to the corresponding azoxybenzenes, while primary benzylamines were transformed into nitriles and secondary benzylamines were rearranged to amides. For tertiary amine substrates quinolines, isoquinolines and pyridines, their oxidation products were the corresponding N-oxides. The reaction conditions are very mild and just involve SO2F2, amines, 30% aqueous H2O2 solution, and inorganic base at room temperature. One unique advantage is that this oxidation system is just composed of inexpensive inorganic compounds without the use of any metal and organic compounds.

Process route upstream and downstream products

Process route

4-Cyanochlorobenzene
623-03-0

4-Cyanochlorobenzene

4-chlorobenzaldehyde
104-88-1

4-chlorobenzaldehyde

benzaldehyde
100-52-7

benzaldehyde

benzonitrile
100-47-0

benzonitrile

Conditions
Conditions Yield
With sodium azide; copper(II) choride dihydrate; oxygen; In N,N-dimethyl-formamide; at 100 ℃; for 10h; Schlenk technique; Sealed tube;
34 %Chromat.
31 %Chromat.
29 %Chromat.
27 %Chromat.
benzoic acid (4-chlorobenzylidene)hydrazide
31061-79-7

benzoic acid (4-chlorobenzylidene)hydrazide

4-Cyanochlorobenzene
623-03-0

4-Cyanochlorobenzene

4-chlorobenzaldehyde
104-88-1

4-chlorobenzaldehyde

benzaldehyde
100-52-7

benzaldehyde

benzonitrile
100-47-0

benzonitrile

Conditions
Conditions Yield
With copper; at 220 - 320 ℃; for 0.666667h; Product distribution;
24%
21%
1%
2%
dimethylbromosulphonium bromide
50450-21-0

dimethylbromosulphonium bromide

4-chlorobenzaldoxime
3848-36-0

4-chlorobenzaldoxime

4-Cyanochlorobenzene
623-03-0

4-Cyanochlorobenzene

dimethyl sulfoxide
67-68-5,8070-53-9

dimethyl sulfoxide

Conditions
Conditions Yield
In acetonitrile; at 20 ℃; for 5h;
89%
dimethylbromosulphonium bromide
50450-21-0

dimethylbromosulphonium bromide

4-chlorobenzamide
619-56-7

4-chlorobenzamide

4-Cyanochlorobenzene
623-03-0

4-Cyanochlorobenzene

dimethyl sulfoxide
67-68-5,8070-53-9

dimethyl sulfoxide

Conditions
Conditions Yield
In acetonitrile; for 3h; Reflux;
89%
4-p-chlorobenzylideneimino-1,2,4-triazol-3(2H)-one

4-p-chlorobenzylideneimino-1,2,4-triazol-3(2H)-one

4-Cyanochlorobenzene
623-03-0

4-Cyanochlorobenzene

2,4-dihydro-1,2,4-triazol-3-one
930-33-6,5311-58-0

2,4-dihydro-1,2,4-triazol-3-one

Conditions
Conditions Yield
at 500 ℃; under 0.01 Torr;
25%
4-chlorobenzylidenimino-2-ethyl-1,2,4-triazol-3(2H)-one

4-chlorobenzylidenimino-2-ethyl-1,2,4-triazol-3(2H)-one

4-Cyanochlorobenzene
623-03-0

4-Cyanochlorobenzene

2-ethyl-1,2,4-triazol-3(2H)-one
4114-42-5

2-ethyl-1,2,4-triazol-3(2H)-one

2,4-dihydro-1,2,4-triazol-3-one
930-33-6,5311-58-0

2,4-dihydro-1,2,4-triazol-3-one

Conditions
Conditions Yield
at 226.85 ℃; under 0.01 Torr; Further Variations:; Temperatures; Kinetics; Activation energy;
4-chlorobenzylidenimino-2-β-cyanoethyl-1,2,4-triazol-3(2H)-one

4-chlorobenzylidenimino-2-β-cyanoethyl-1,2,4-triazol-3(2H)-one

4-Cyanochlorobenzene
623-03-0

4-Cyanochlorobenzene

acrylonitrile
107-13-1,25014-41-9

acrylonitrile

2,4-dihydro-1,2,4-triazol-3-one
930-33-6,5311-58-0

2,4-dihydro-1,2,4-triazol-3-one

2-β-cyanoethyl-1,2,4-triazol-3(2H)-one
537698-45-6

2-β-cyanoethyl-1,2,4-triazol-3(2H)-one

Conditions
Conditions Yield
at 226.85 ℃; under 0.01 Torr; Further Variations:; Temperatures; Kinetics; Activation energy;
4-Cyanochlorobenzene
623-03-0

4-Cyanochlorobenzene

Pentafluorobenzene
363-72-4

Pentafluorobenzene

Conditions
Conditions Yield
benzyl chloride
100-44-7

benzyl chloride

4-chlorothiobenzamide
2521-24-6

4-chlorothiobenzamide

4-Cyanochlorobenzene
623-03-0

4-Cyanochlorobenzene

dibenzyl sulfide
538-74-9

dibenzyl sulfide

Conditions
Conditions Yield
With sodium hydroxide; tetrabutylammomium bromide; In water; benzene; at 30 ℃; for 2h; Product distribution;
90%
91%
2-acetyl-3-(4-chlorophenyl)isoxazol-5(2H)-one
267877-39-4

2-acetyl-3-(4-chlorophenyl)isoxazol-5(2H)-one

4-Cyanochlorobenzene
623-03-0

4-Cyanochlorobenzene

4-(4-chlorophenyl)-2-methyloxazole
79965-68-7

4-(4-chlorophenyl)-2-methyloxazole

N-(4-chlorophenyl)acetamide
539-03-7

N-(4-chlorophenyl)acetamide

p-chlorobenzyl cyanide
140-53-4

p-chlorobenzyl cyanide

Conditions
Conditions Yield
at 600 ℃; Further Variations:; Temperatures; Product distribution;
35%
28%
26%
11%

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  • Shanghai Upbio Tech Co.,Ltd
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