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m-Tolunitrile, also known as 3-methyl-2-cyanoaniline, is an organic compound that appears as a clear, colorless to very slightly yellow liquid. It possesses unique chemical properties, making it suitable for various applications across different industries.

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  • 620-22-4 Structure
  • Basic information

    1. Product Name: m-Tolunitrile
    2. Synonyms: 3-METHYLBENZONITRILE;3-METHYLBENZENECARBONITRILE;3-CYANOTOLUENE;3-tolyl cyanide;3-TOLUNITRILE;M-CYANO TOLUENE;MCT;M-TOLUNITRILE
    3. CAS NO:620-22-4
    4. Molecular Formula: C8H7N
    5. Molecular Weight: 117.15
    6. EINECS: 210-631-5
    7. Product Categories: Aromatic Hydrocarbons (substituted) & Derivatives;Aromatic Nitriles
    8. Mol File: 620-22-4.mol
    9. Article Data: 201
  • Chemical Properties

    1. Melting Point: −23 °C(lit.)
    2. Boiling Point: 99-101 °C20 mm Hg(lit.)
    3. Flash Point: 188 °F
    4. Appearance: Clear colorless to very slightly yellow/Liquid
    5. Density: 0.976 g/mL at 25 °C(lit.)
    6. Vapor Pressure: 0.161mmHg at 25°C
    7. Refractive Index: n20/D 1.525(lit.)
    8. Storage Temp.: N/A
    9. Solubility: N/A
    10. Water Solubility: <0.1 g/100 mL at 25℃
    11. BRN: 507391
    12. CAS DataBase Reference: m-Tolunitrile(CAS DataBase Reference)
    13. NIST Chemistry Reference: m-Tolunitrile(620-22-4)
    14. EPA Substance Registry System: m-Tolunitrile(620-22-4)
  • Safety Data

    1. Hazard Codes: Xn,Xi
    2. Statements: 20/21/22-36/37/38-36/38
    3. Safety Statements: 26-36/37/39-45-37-36
    4. RIDADR: 3276
    5. WGK Germany: 3
    6. RTECS: XV0525000
    7. TSCA: Yes
    8. HazardClass: N/A
    9. PackingGroup: N/A
    10. Hazardous Substances Data: 620-22-4(Hazardous Substances Data)

620-22-4 Usage

Uses

Used in Chemical Synthesis Industry:
m-Tolunitrile is used as a chemical intermediate for the synthesis of various organic compounds, including pharmaceuticals, dyes, and agrochemicals. Its reactivity and functional groups allow for the formation of a wide range of products.
Used in Pharmaceutical Industry:
m-Tolunitrile is used as a building block in the development of pharmaceutical drugs. Its unique structure and properties enable the creation of new drug candidates with potential therapeutic applications.
Used in Dye Industry:
m-Tolunitrile is used as a precursor in the production of dyes. Its chemical properties allow for the synthesis of dyes with specific color characteristics and properties, making it valuable in the dye industry.
Used in Agrochemical Industry:
m-Tolunitrile is used as a starting material for the synthesis of agrochemicals, such as pesticides and herbicides. Its unique chemical structure contributes to the development of effective and targeted agrochemical products.

Air & Water Reactions

Insoluble in water.

Reactivity Profile

Nitriles, such as m-Tolunitrile, may polymerize in the presence of metals and some metal compounds. They are incompatible with acids; mixing nitriles with strong oxidizing acids can lead to extremely violent reactions. Nitriles are generally incompatible with other oxidizing agents such as peroxides and epoxides. The combination of bases and nitriles can produce hydrogen cyanide. Nitriles are hydrolyzed in both aqueous acid and base to give carboxylic acids (or salts of carboxylic acids). These reactions generate heat. Peroxides convert nitriles to amides. Nitriles can react vigorously with reducing agents. Acetonitrile and propionitrile are soluble in water, but nitriles higher than propionitrile have low aqueous solubility. They are also insoluble in aqueous acids.

Health Hazard

ACUTE/CHRONIC HAZARDS: m-Tolunitrile causes skin irritation on contact.

Fire Hazard

m-Tolunitrile is combustible.

Purification Methods

Dry the nitrile with MgSO4, fractionally distil it, then wash it with aqueous acid to remove possible traces of amines, dry and redistil it. [Beilstein 9 H 477, 9 I 191, 9 II 325, 9 III 2324, 9 IV 1717.]

Check Digit Verification of cas no

The CAS Registry Mumber 620-22-4 includes 6 digits separated into 3 groups by hyphens. The first part of the number,starting from the left, has 3 digits, 6,2 and 0 respectively; the second part has 2 digits, 2 and 2 respectively.
Calculate Digit Verification of CAS Registry Number 620-22:
(5*6)+(4*2)+(3*0)+(2*2)+(1*2)=44
44 % 10 = 4
So 620-22-4 is a valid CAS Registry Number.
InChI:InChI=1/C8H7N/c1-7-3-2-4-8(5-7)6-9/h2-5H,1H3

620-22-4 Well-known Company Product Price

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  • Alfa Aesar

  • (A13165)  m-Tolunitrile, 98+%   

  • 620-22-4

  • 50g

  • 340.0CNY

  • Detail
  • Alfa Aesar

  • (A13165)  m-Tolunitrile, 98+%   

  • 620-22-4

  • 250g

  • 1447.0CNY

  • Detail

620-22-4SDS

SAFETY DATA SHEETS

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

Version: 1.0

Creation Date: Aug 12, 2017

Revision Date: Aug 12, 2017

1.Identification

1.1 GHS Product identifier

Product name 3-methylbenzonitrile

1.2 Other means of identification

Product number -
Other names Benzonitrile,3-methyl

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:620-22-4 SDS

620-22-4Relevant articles and documents

Eco-friendly synthesis of m-tolunitrile by heterogeneously catalysed liquid phase ammoxidation

Zhong, Min,Liang, Yong-Guang,Liu, Yuan,Ma, Yu-Long

, p. 646 - 647 (2005)

The ammoxidation of m-xylene to m-tolunitrile over silica-supported Co-Mn-Ni catalyst was conducted for the first time in liquid phase without solvent in one-step procedure. Copyright

Thermally stable imidazole/heteropoly acid composite as a heterogeneous catalyst for m-xylene ammoxidation

Jeon, Yukwon,Lee, Chanmin,Lee, Gicheon,Kwon, Ohchan,Kim, Jinsol,Park, Sang Sun,Oh, Kyeongseok,Shul, Yong-Gun

, p. 287 - 302 (2021)

Ammoxidation of m-xylene is evaluated in the presence of a customized heteropoly acid catalyst as an imidazole/molybdovanadophosphoric acid (imidazole/PMoV). Imidazole is employed to maintain its heterogeneous phase during the ammoxidation reaction and to provide the thermal stability of PMoV with the expectation that imidazole can generate strong electronic interactions with terminal molybdenum-oxygen on PMoV. The characterizations of the prepared catalysts are performed using SEM–EDX, XRD, FT-IR, Raman, XPS, and TGA to prove the physical and chemical changes by incorporating imidazole to PMoV, respectively. Also, the thermal stability of the developed catalyst is confirmed by the means of heat treatment test at relatively high temperature. The composite catalyst, imidazole/PMoV, shows an excellent conversion rate of over 98% with high selectivity of isophthalonitrile in m-xylene ammoxidation. Moreover, while the imidazole-free PMoV catalyst is deactivated and washed out during the reaction, the catalyst durability of the imidazole/PMoV is preserved without significant activity loss after 5 reaction cycles at 380 °C.

Synthesis method of m (p)-site alkyl substituted cyanobenzene

-

Paragraph 0020-0023; 0026-0029, (2022/04/03)

The invention relates to a synthesis method of m (p)-alkyl substituted benzonitrile, which comprises the following steps: (1) m (p)-alkyl substituted benzoate is mixed with ammonia gas after passing through a vaporization furnace, the mixture enters a reactor filled with a catalyst to react, and a gas phase at an outlet of the reactor is introduced into a receiving tank with cooling water to obtain a reaction liquid; and (2) layering the reaction liquid in the step (1) to obtain an oil phase which is an m (p)-alkyl substituted cyanobenzene crude product, and rectifying to obtain an m (p)-alkyl substituted cyanobenzene finished product. According to the synthetic method disclosed by the invention, the m (p)-alkyl substituted cyanobenzene can be prepared only by a one-step method, the reaction only needs to be carried out in a tubular reactor filled with a catalyst, the process route is short, the production efficiency is high, the yield is high, the purity is good, the method is safe, economical and environment-friendly, and the obtained product is high in yield and purity.

Cyanide-Free Cyanation of sp2 and sp-Carbon Atoms by an Oxazole-Based Masked CN Source Using Flow Microreactors

Sharma, Brijesh M.,Nikam, Arun V.,Lahore, Santosh,Ahn, Gwang-Noh,Kim, Dong-Pyo

supporting information, (2022/02/25)

This work reports a cyanide-free continuous-flow process for cyanation of sp2 and sp carbons to synthesize aryl, vinyl and acetylenic nitriles from (5-methyl-2-phenyloxazol-4-yl) boronic acid [OxBA] reagent as a sole source of carbon-bound mask

A Combined Experimental–Theoretical Study on Diels-Alder Reaction with Bio-Based Furfural: Towards Renewable Aromatics

van Scodeller,De Oliveira Vigier, Karine,Muller, Eric,Ma, Changru,Guégan, Frédéric,Wischert, Raphael,Jér?me, Fran?ois

, p. 313 - 323 (2020/10/19)

The synthesis of relevant renewable aromatics from bio-based furfural derivatives and cheap alkenes is carried out by using a Diels-Alder/aromatization sequence. The prediction and the control of the ortho/meta selectivity in the Diels-Alder step is an important issue to pave the way to a wide range of renewable aromatics, but it remains a challenging task. A combined experimental-theoretical approach reveals that, as a general trend, ortho and meta cycloadducts are the kinetic and thermodynamic products, respectively. The nature of substituents, both on the dienes and dienophiles, significantly impacts the feasibility of the reaction, through a modulation on the nucleo- and electrophilicity of the reagents, as well as the ortho/meta ratio. We show that the ortho/meta selectivity at the reaction equilibrium stems from a subtle interplay between charge interactions, favoring the ortho products, and steric interactions, favoring the meta isomers. This work also points towards a path to optimize the aromatization step.

Recyclable and Reusable Pd(OAc)2/XPhos–SO3Na/PEG-400/H2O System for Cyanation of Aryl Chlorides with Potassium Ferrocyanide

Cai, Mingzhong,Huang, Bin,Liu, Rong,Xu, Caifeng

, (2021/12/03)

Pd(OAc)2/XPhos–SO3Na in a mixture of poly(ethylene glycol) (PEG-400) and water is shown to be a highly efficient catalyst for the cyanation of aryl chlorides with potassium ferrocyanide. The reaction proceeded smoothly at 100 or 120?oC with K2CO3 or KOAc as base, delivering a variety of aromatic nitriles in good to excellent yields. The isolation of the crude products is facilely performed by extraction with cyclohexane and more importantly, both expensive Pd(OAc)2 and XPhos–SO3Na in PEG-400/H2O system could be easily recycled and reused at least six times without any apparent loss of catalytic efficiency. Graphical Abstract: Palladium-catalyzed cyanation of aryl chlorides with potassium ferrocyanide leading to aryl nitriles by using Pd(OAc)2/XPhos–SO3Na/PEG-400/H2O as a highly efficient and recyclable catalytic system is described.[Figure not available: see fulltext.]

Method for dehydrating primary amide into nitriles under catalysis of cobalt

-

Paragraph 0051-0053, (2021/06/21)

The invention provides a method for dehydrating primary amide into nitrile. The method comprises the following steps: mixing primary amide (II), silane, sodium triethylborohydride, aminopyridine imine tridentate nitrogen ligand cobalt complex (I) and a reaction solvent under the protection of inert gas, carrying out reacting at 60-100 DEG C for 6-24 hours, and post-treating reaction liquid to obtain a nitrile compound (III). According to the invention, an effective method for preparing nitrile compounds by cobalt-catalyzed primary amide dehydration reaction by using the novel aminopyridine imine tridentate nitrogen ligand cobalt complex catalyst is provided; and compared with existing methods, the method has the advantages of simple operation, mild reaction conditions, wide application range of reaction substrates, high selectivity, stable catalyst, high efficiency, and relatively high practical application value in synthesis.

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

-

Paragraph 0053-0065; 0093-0098, (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

Sequential Ir/Cu-Mediated Method for the Meta-Selective C-H Radiofluorination of (Hetero)Arenes

Wright, Jay S.,Sharninghausen, Liam S.,Preshlock, Sean,Brooks, Allen F.,Sanford, Melanie S.,Scott, Peter J. H.

supporting information, p. 6915 - 6921 (2021/05/29)

This article describes a sequential Ir/Cu-mediated process for the meta-selective C-H radiofluorination of (hetero)arene substrates. In the first step, Ir-catalyzed C(sp2)-H borylation affords (hetero)aryl pinacolboronate (BPin) esters. The intermediate organoboronates are then directly subjected to copper-mediated radiofluorination with [18F]tetrabutylammonium fluoride to afford fluorine-18 labeled (hetero)arenes in high radiochemical yield and radiochemical purity. This entire process is performed on a benchtop without Schlenk or glovebox techniques and circumvents the need to isolate (hetero)aryl boronate esters. The reaction was automated on a TracerLab FXFN module with 1,3-dimethoxybenzene and a meta-tyrosine derivative. The products, [18F]1-fluoro-3,5-dimethoxybenzene and an 18F-labeled meta-tyrosine derivative, were obtained in 37 ± 5% isolated radiochemical yield and >99% radiochemical purity and 25% isolated radiochemical yield and 99% radiochemical purity, and 0.52 Ci/μmol (19.24 GBq/μmol) molar activity (Am), respectively.

Copper-promoted cyanation of aryl iodides with N,N-dimethyl aminomalononitrile

Liu, Si-Zhan,Li, Jing,Xue, Cao-Gen,Xu, Xue-Tao,Lei, Lin-Sheng,Huo, Chen-Yu,Wang, Zhen,Wang, Shao-Hua

supporting information, (2021/02/01)

A copper-promoted cyanation of aryl iodides has been successfully developed by using N,N-dimethyl aminomalononitrile as the cyanide source with moderate toxicity and better stability. This reaction features broad substrate scope, excellent reaction yields, readily available catalyst, and simple reaction conditions.

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