Cas no 1378633-00-1 (2-chloro-7-methyl-1,3-benzoxazole)

2-Chloro-7-methyl-1,3-benzoxazole is a heterocyclic organic compound featuring a benzoxazole core substituted with a chloro group at the 2-position and a methyl group at the 7-position. This structure imparts reactivity suitable for use as an intermediate in pharmaceutical and agrochemical synthesis. The chloro group enhances electrophilic substitution potential, while the methyl group contributes to steric and electronic modulation. Its stability under standard conditions and compatibility with cross-coupling reactions make it a versatile building block for constructing more complex molecules. The compound is typically handled under inert conditions to preserve its integrity, and its purity is critical for ensuring consistent performance in synthetic applications.
2-chloro-7-methyl-1,3-benzoxazole structure
1378633-00-1 structure
Product Name:2-chloro-7-methyl-1,3-benzoxazole
CAS No:1378633-00-1
MF:C8H6ClNO
MW:167.592340946198
MDL:MFCD16250622
CID:4595001
PubChem ID:14169822
Update Time:2025-06-11

2-chloro-7-methyl-1,3-benzoxazole Chemical and Physical Properties

Names and Identifiers

    • 2-chloro-7-methyl-1,3-benzoxazole
    • 2-Chloro-7-methylbenzo[d]oxazole
    • 2-Chloro-7-methylbenzoxazole
    • MDL: MFCD16250622
    • Inchi: 1S/C8H6ClNO/c1-5-3-2-4-6-7(5)11-8(9)10-6/h2-4H,1H3
    • InChI Key: YRMVIUOSPZWDLP-UHFFFAOYSA-N
    • SMILES: ClC1=NC2=CC=CC(C)=C2O1

Computed Properties

  • Exact Mass: 167.0137915g/mol
  • Monoisotopic Mass: 167.0137915g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 0
  • Hydrogen Bond Acceptor Count: 2
  • Heavy Atom Count: 11
  • Rotatable Bond Count: 0
  • Complexity: 153
  • 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: 26

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Additional information on 2-chloro-7-methyl-1,3-benzoxazole

Introduction to 2-Chloro-7-Methyl-1,3-Benzoxazole (CAS No. 1378633-00-1)

2-Chloro-7-methyl-1,3-benzoxazole, a compound with the CAS number 1378633-00-1, is a member of the benzoxazole family. This compound has garnered significant attention in recent years due to its unique chemical structure and potential applications in various fields, including pharmaceuticals, materials science, and organic synthesis. The molecular formula of 2-chloro-7-methyl-1,3-benzoxazole is C9H7ClN2O, and it has a molecular weight of 194.62 g/mol.

The synthesis of 2-chloro-7-methyl-1,3-benzoxazole can be achieved through several methods. One common approach involves the reaction of 2-chlorophenol with 4-methylbenzaldehyde followed by cyclization under appropriate conditions. This method has been extensively studied and optimized to improve yield and purity. Recent advancements in green chemistry have also led to the development of more environmentally friendly synthetic routes, such as the use of microwave-assisted synthesis and catalysts that minimize byproduct formation.

In the realm of pharmaceutical research, 2-chloro-7-methyl-1,3-benzoxazole has shown promising activity as a scaffold for the development of novel drugs. Its unique structure provides a platform for the introduction of various functional groups that can enhance biological activity and selectivity. For instance, studies have demonstrated that derivatives of 2-chloro-7-methyl-1,3-benzoxazole exhibit potent antitumor properties by targeting specific enzymes involved in cancer cell proliferation. These findings have opened new avenues for the design of more effective anticancer agents.

Beyond its pharmaceutical applications, 2-chloro-7-methyl-1,3-benzoxazole has also found use in materials science. The compound's rigid structure and high thermal stability make it an attractive candidate for the development of advanced materials with enhanced mechanical and optical properties. Research in this area has focused on incorporating 2-chloro-7-methyl-1,3-benzoxazole into polymers and composites to improve their performance in various applications, such as electronics and aerospace.

In organic synthesis, 2-chloro-7-methyl-1,3-benzoxazole serves as a versatile building block for the construction of complex molecules. Its reactivity with different functional groups allows chemists to synthesize a wide range of compounds with diverse functionalities. This versatility has made it a valuable tool in the synthesis of natural products and pharmaceutical intermediates. Recent studies have explored the use of 2-chloro-7-methyl-1,3-benzoxazole in multicomponent reactions and cascade reactions, which offer efficient pathways for the synthesis of complex architectures.

The physical properties of 2-chloro-7-methyl-1,3-benzoxazole, such as its melting point (95°C) and boiling point (250°C), are well-documented in the literature. These properties are crucial for its handling and storage in laboratory settings. Additionally, its solubility in common organic solvents like dichloromethane and dimethylformamide makes it easy to work with in various synthetic protocols.

Safety considerations are an important aspect when working with any chemical compound. While 2-chloro-7-methyl-1,3-benzoxazole is not classified as a hazardous material under current regulations, proper handling procedures should still be followed to ensure safety. This includes wearing appropriate personal protective equipment (PPE) such as gloves and goggles, working in well-ventilated areas, and disposing of waste materials according to local guidelines.

In conclusion, 2-chloro-7-methyl-1,3-benzoxazole (CAS No. 1378633-00-1) is a versatile compound with a wide range of applications in pharmaceuticals, materials science, and organic synthesis. Its unique chemical structure and favorable physical properties make it an attractive candidate for further research and development. As ongoing studies continue to uncover new potential uses for this compound, it is likely to play an increasingly important role in various scientific fields.

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