Cas no 91880-69-2 (Benzenepropanal, 5-chloro-2-Methyl-)

Benzenepropanal, 5-chloro-2-methyl-, is a chlorinated aromatic aldehyde with potential applications in organic synthesis and pharmaceutical intermediates. Its structure, featuring a chloro and methyl substituent on the benzene ring, enhances reactivity and selectivity in electrophilic substitution and condensation reactions. The compound’s well-defined molecular framework makes it suitable for constructing complex heterocyclic systems or fine chemicals. Its stability under standard conditions ensures consistent performance in synthetic workflows. The presence of both electron-withdrawing (chloro) and electron-donating (methyl) groups offers versatility in tailored chemical transformations. Proper handling and storage are recommended due to its reactive aldehyde functionality.
Benzenepropanal, 5-chloro-2-Methyl- structure
91880-69-2 structure
Product Name:Benzenepropanal, 5-chloro-2-Methyl-
CAS No:91880-69-2
MF:C10H11ClO
MW:182.646742105484
CID:832759
PubChem ID:18984721
Update Time:2025-05-23

Benzenepropanal, 5-chloro-2-Methyl- Chemical and Physical Properties

Names and Identifiers

    • Benzenepropanal, 5-chloro-2-Methyl-
    • 3-(5-CHLORO-2-METHYLPHENYL)PROPANAL
    • SCHEMBL7550128
    • DTXSID001301390
    • 4-Chloro-2-(3-oxopropyl)toluene
    • AJVQZJYIGKQBOP-UHFFFAOYSA-N
    • 5-Chloro-2-methylbenzenepropanal
    • 91880-69-2
    • Inchi: 1S/C10H11ClO/c1-8-4-5-10(11)7-9(8)3-2-6-12/h4-7H,2-3H2,1H3
    • InChI Key: AJVQZJYIGKQBOP-UHFFFAOYSA-N
    • SMILES: ClC1C=CC(C)=C(C=1)CCC=O

Computed Properties

  • Exact Mass: 182.0498427g/mol
  • Monoisotopic Mass: 182.0498427g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 0
  • Hydrogen Bond Acceptor Count: 1
  • Heavy Atom Count: 12
  • Rotatable Bond Count: 3
  • Complexity: 147
  • 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
  • XLogP3: 3.1
  • Topological Polar Surface Area: 17.1?2

Experimental Properties

  • Density: 1.111
  • Boiling Point: 262.7°C at 760 mmHg
  • Flash Point: 136.4°C
  • Refractive Index: 1.524

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Additional information on Benzenepropanal, 5-chloro-2-Methyl-

Comprehensive Overview of Benzenepropanal, 5-chloro-2-Methyl- (CAS No. 91880-69-2): Properties, Applications, and Industry Insights

Benzenepropanal, 5-chloro-2-Methyl- (CAS No. 91880-69-2) is an aromatic organic compound with a molecular formula of C10H11ClO. This chlorinated methyl-substituted benzenepropanal derivative is widely studied for its unique chemical properties and versatile applications in fragrances, pharmaceuticals, and specialty chemicals. Its structure combines a benzene ring with a propanal side chain, modified by chloro and methyl functional groups, which contribute to its reactivity and industrial relevance.

In recent years, the demand for high-purity aromatic aldehydes like Benzenepropanal, 5-chloro-2-Methyl- has surged due to their role in synthesizing flavor and fragrance intermediates. With growing consumer interest in sustainable and natural-inspired scents, this compound is often explored as a precursor for synthetic musk alternatives or woody-amber fragrance notes. Researchers also investigate its potential in pharmaceutical intermediates, particularly in designing bioactive molecules with tailored properties.

The synthesis of CAS 91880-69-2 typically involves Friedel-Crafts acylation or oxidation reactions of corresponding toluene derivatives. Advanced purification techniques, such as distillation or chromatography, ensure its suitability for sensitive applications. Analytical methods like GC-MS and HPLC are critical for verifying the purity of this chloromethyl benzenepropanal, especially when used in cosmetic formulations or fine chemical synthesis.

From an environmental perspective, the compound’s biodegradability and eco-toxicity profile are frequently discussed topics in regulatory compliance. Industries prioritize green chemistry principles to minimize waste during its production. Recent patents highlight innovations in catalytic processes to improve yield and reduce energy consumption, aligning with global carbon footprint reduction goals.

Market trends indicate rising interest in customized chemical solutions, where Benzenepropanal, 5-chloro-2-Methyl- serves as a building block for tailored aroma chemicals. Its stability under varying pH conditions makes it valuable for long-lasting fragrance systems. Additionally, academic studies explore its structure-activity relationships to optimize performance in specialty polymer additives.

For researchers and manufacturers, understanding the spectroscopic data (IR, NMR) of CAS 91880-69-2 is essential for quality control. Safety data sheets emphasize proper handling to avoid skin irritation, though it is not classified as hazardous under standard protocols. Storage recommendations include cool, dry conditions in airtight containers to prevent oxidation.

In summary, Benzenepropanal, 5-chloro-2-Methyl- exemplifies the intersection of traditional organic chemistry and modern industrial needs. Its adaptability across fragrance development, material science, and life sciences ensures continued relevance. As sustainability drives innovation, this compound’s role in eco-friendly synthesis pathways will likely expand, addressing both technical and environmental challenges.

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