Cas no 53882-81-8 (3-(3-Methylphenyl)-3-oxopropanenitrile)

3-(3-Methylphenyl)-3-oxopropanenitrile is a specialized organic compound featuring a methyl-substituted phenyl ring conjugated with an oxopropanenitrile moiety. This structure imparts reactivity suitable for applications in fine chemical synthesis, particularly as an intermediate in pharmaceuticals, agrochemicals, and advanced material development. Its ketone and nitrile functional groups enable versatile transformations, including nucleophilic additions and condensation reactions. The compound’s stability under standard conditions and well-defined purity make it a reliable precursor for research and industrial processes. Its synthesis and handling require standard laboratory precautions, ensuring compatibility with established organic methodologies. This product is primarily utilized by chemists engaged in heterocyclic and functionalized aromatic compound development.
3-(3-Methylphenyl)-3-oxopropanenitrile structure
53882-81-8 structure
Product Name:3-(3-Methylphenyl)-3-oxopropanenitrile
CAS No:53882-81-8
MF:C10H9NO
MW:159.184562444687
MDL:MFCD00067922
CID:56484
PubChem ID:143105
Update Time:2025-08-05

3-(3-Methylphenyl)-3-oxopropanenitrile Chemical and Physical Properties

Names and Identifiers

    • 3-Oxo-3-(m-tolyl)propanenitrile
    • 3-Toluoylacetonitrile
    • 3-(3-Methylphenyl)-3-oxopropanenitrile
    • m-Toluoylacetonitrile
    • 3-Methylbenzoylacetonitrile
    • AKOS000206402
    • EN300-07907
    • FT-0604219
    • 3-Methyl-b-oxo-benzenepropanenitrile
    • 3-(3-Methylphenyl)-3-oxopropanenitrile #
    • Maybridge1_004502
    • J-513003
    • AS-60747
    • MFCD00067922
    • 53882-81-8
    • AMY2022
    • SCHEMBL135970
    • Z56963414
    • 3-oxo-3-m-tolylpropanenitrile
    • A7824
    • CS-0197271
    • DTXSID50202138
    • (3-Methylbenzoyl)acetonitrile
    • HMS554E14
    • SY268930
    • D81900
    • STL169152
    • DB-052418
    • MDL: MFCD00067922
    • Inchi: 1S/C10H9NO/c1-8-3-2-4-9(7-8)10(12)5-6-11/h2-4,7H,5H2,1H3
    • InChI Key: IVLKDYOTZMFMLO-UHFFFAOYSA-N
    • SMILES: O=C(CC#N)C1C=CC=C(C)C=1
    • BRN: 2717335

Computed Properties

  • Exact Mass: 159.06800
  • Monoisotopic Mass: 159.068
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 0
  • Hydrogen Bond Acceptor Count: 2
  • Heavy Atom Count: 12
  • Rotatable Bond Count: 2
  • Complexity: 213
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 0
  • Undefined Atom Stereocenter Count : 0
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • Surface Charge: 0
  • Tautomer Count: 2
  • XLogP3: 1.9
  • Topological Polar Surface Area: 40.9A^2

Experimental Properties

  • Color/Form: powder
  • Density: 1.081
  • Melting Point: 73-75 oC
  • Boiling Point: 318.6 oCat 760 mmHg
  • Flash Point: 146.5 oC
  • Refractive Index: 1.532
  • PSA: 40.86000
  • LogP: 2.09138
  • Solubility: Not determined

3-(3-Methylphenyl)-3-oxopropanenitrile Security Information

  • Hazardous Material transportation number:3439
  • Hazard Category Code: R20/21/22;R36/37/38
  • Safety Instruction: S26-S36/37/39
  • Hazardous Material Identification: Xn
  • Packing Group:III
  • Hazard Level:6.1
  • HazardClass:6.1
  • PackingGroup:III
  • Safety Term:6.1
  • Packing Group:III
  • Risk Phrases:R20/21/22; R36/37/38

3-(3-Methylphenyl)-3-oxopropanenitrile Customs Data

  • HS CODE:2926909090
  • Customs Data:

    China Customs Code:

    2926909090

    Overview:

    2926909090 Other nitrile based compounds. VAT:17.0% Tax refund rate:9.0% Regulatory conditions:nothing MFN tariff:6.5% general tariff:30.0%

    Declaration elements:

    Product Name, component content, use to

    Summary:

    HS:2926909090 other nitrile-function compounds VAT:17.0% Tax rebate rate:9.0% Supervision conditions:none MFN tariff:6.5% General tariff:30.0%

3-(3-Methylphenyl)-3-oxopropanenitrile Pricemore >>

Related Categories No. Product Name Cas No. Purity Specification Price update time Inquiry
Fluorochem
206974-1g
3-Methylbenzoylacetonitrile
53882-81-8 95%
1g
£277.00 2022-03-01
Fluorochem
206974-2g
3-Methylbenzoylacetonitrile
53882-81-8 95%
2g
£424.00 2022-03-01
Fluorochem
206974-5g
3-Methylbenzoylacetonitrile
53882-81-8 95%
5g
£862.00 2022-03-01
Alichem
A019138766-10g
3-Oxo-3-(m-tolyl)propanenitrile
53882-81-8 95%
10g
$265.00 2023-09-01
Apollo Scientific
OR4083-5g
3-Methylbenzoylacetonitrile
53882-81-8 98%
5g
£118.00 2025-02-20
Apollo Scientific
OR4083-25g
3-Methylbenzoylacetonitrile
53882-81-8 98%
25g
£337.00 2025-02-20
SHANG HAI MAI KE LIN SHENG HUA Technology Co., Ltd.
O932056-250mg
3-Oxo-3-(m-tolyl)propanenitrile
53882-81-8 95%
250mg
¥135.90 2022-09-01
SHANG HAI MAI KE LIN SHENG HUA Technology Co., Ltd.
O932056-1g
3-Oxo-3-(m-tolyl)propanenitrile
53882-81-8 95%
1g
¥301.50 2022-09-01
SHANG HAI MAI KE LIN SHENG HUA Technology Co., Ltd.
O932056-5g
3-Oxo-3-(m-tolyl)propanenitrile
53882-81-8 95%
5g
¥955.80 2022-09-01
A FA AI SHA , SAI MO FEI SHI ER KE JI QI XIA GONG SI
A11965-1g
m-Toluoylacetonitrile, 97%
53882-81-8 97%
1g
¥706.00 2023-05-18

Additional information on 3-(3-Methylphenyl)-3-oxopropanenitrile

3-(3-Methylphenyl)-3-oxopropanenitrile: An Overview of Its Properties, Applications, and Recent Research

3-(3-Methylphenyl)-3-oxopropanenitrile (CAS No. 53882-81-8) is a versatile organic compound with a wide range of applications in the fields of chemistry, biology, and pharmaceuticals. This compound is characterized by its unique molecular structure, which includes a methylphenyl group and a cyano group attached to a ketone. The combination of these functional groups imparts distinct chemical and physical properties, making it a valuable intermediate in various synthetic processes.

The molecular formula of 3-(3-Methylphenyl)-3-oxopropanenitrile is C10H9NO2, and its molecular weight is 179.18 g/mol. The compound is typically a colorless to pale yellow liquid with a characteristic odor. It is soluble in common organic solvents such as ethanol, acetone, and dichloromethane but has limited solubility in water. These properties make it suitable for use in various chemical reactions and formulations.

In the realm of organic synthesis, 3-(3-Methylphenyl)-3-oxopropanenitrile serves as an important building block for the synthesis of more complex molecules. Its reactivity is primarily centered around the cyano group, which can undergo nucleophilic addition reactions, hydrolysis to form carboxylic acids, and reduction to produce primary amines. These transformations are crucial for the development of new pharmaceuticals and fine chemicals.

Recent research has highlighted the potential of 3-(3-Methylphenyl)-3-oxopropanenitrile in the development of novel therapeutic agents. For instance, studies have shown that derivatives of this compound exhibit significant biological activity, including anti-inflammatory and anti-cancer properties. One notable example is the synthesis of cyano-substituted benzophenones, which have been found to inhibit the growth of cancer cells by interfering with specific signaling pathways.

In addition to its pharmaceutical applications, 3-(3-Methylphenyl)-3-oxopropanenitrile has also been explored for its use in materials science. Researchers have utilized this compound as a precursor for the synthesis of advanced polymers and coatings. The presence of the methylphenyl group contributes to the thermal stability and mechanical strength of these materials, making them suitable for high-performance applications in industries such as automotive and electronics.

The environmental impact of 3-(3-Methylphenyl)-3-oxopropanenitrile has also been a subject of recent studies. While the compound itself is not classified as hazardous under current regulations, its production and disposal must be managed carefully to minimize any potential environmental risks. Green chemistry principles are increasingly being applied to optimize synthetic routes and reduce waste generation during the production process.

In conclusion, 3-(3-Methylphenyl)-3-oxopropanenitrile (CAS No. 53882-81-8) is a multifaceted compound with diverse applications in chemistry, biology, and materials science. Its unique molecular structure and reactivity make it an invaluable intermediate in various synthetic processes. Ongoing research continues to uncover new possibilities for its use in developing innovative solutions across multiple industries.

Recommended suppliers
Inner Mongolia Xinhong Biological Technology Co., Ltd
Gold Member
Audited Supplier Audited Supplier
CN Supplier
Bulk
Inner Mongolia Xinhong Biological Technology Co., Ltd
Shanghai Hongxiang Biomedical Technology Co., Ltd.
Gold Member
Audited Supplier Audited Supplier
CN Supplier
Bulk
Shanghai Hongxiang Biomedical Technology Co., Ltd.
Wuhan Comings Biotechnology Co., Ltd.
Gold Member
Audited Supplier Audited Supplier
CN Supplier
Bulk
Wuhan Comings Biotechnology Co., Ltd.
Enjia Trading Co., Ltd
Gold Member
Audited Supplier Audited Supplier
CN Supplier
Bulk
Enjia Trading Co., Ltd
Henan Dongyan Pharmaceutical Co., Ltd
Gold Member
Audited Supplier Audited Supplier
CN Supplier
Bulk
Henan Dongyan Pharmaceutical Co., Ltd