CAS 31076-85-4

3-Acetylbenzoyl chloride

Description:

3-Acetylbenzoyl chloride, with the CAS number 31076-85-4, is an organic compound characterized by its functional groups, including an acyl chloride and a ketone. It features a benzene ring substituted with both an acetyl group and a benzoyl chloride group, which contributes to its reactivity and utility in organic synthesis. This compound is typically a colorless to pale yellow liquid with a pungent odor, indicative of the presence of the acyl chloride functional group. It is soluble in organic solvents such as dichloromethane and ether but is generally not soluble in water due to its hydrophobic nature. 3-Acetylbenzoyl chloride is known for its role as an acylating agent, making it valuable in the synthesis of various organic compounds, including pharmaceuticals and agrochemicals. However, it is also a reactive and potentially hazardous substance, requiring careful handling and storage to avoid exposure to moisture and other reactive substances, which can lead to hydrolysis and the release of hydrochloric acid.

Formula: C₉H₇ClO₂

InChI: InChI=1S/C9H7ClO2/c1-6(11)7-3-2-4-8(5-7)9(10)12/h2-5H,1H3

InChI key: InChIKey=GRHPCHSOVQAFSQ-UHFFFAOYSA-N

SMILES: C(C)(=O)C1=CC(C(Cl)=O)=CC=C1

Synonyms:

• Benzoyl chloride, m-acetyl-
• 3-Acetyl-benzoylchlorid
• 3-Acetylbenzoyl chloride
• m-Acetylbenzoyl chloride
• Benzoyl chloride, 3-acetyl-

3-Acetylbenzoyl chloride

CAS: 31076-85-4

3-Acetylbenzoyl chloride

Purity: 95%

Molecular weight: 182.60g/mol

Ref: 54-OR46681

3-Acetylbenzoyl Chloride

Controlled Product

CAS: 31076-85-4

Applications 3-Acetylbenzoyl Chloride is used in the synthesis of aminimdes as potential CNS acting agents. Also, it is an intermediate used in the synthesis of 3-[(Dimethylamino)carbonyl]phenol (D461635), which can be used in the synthesis of novel purine and bicyclic pyrimidine, which are factor Xa inhibitors, and also have high selectivity over thrombin and trypsin.
References Capuano, B., et al.: Aust. J. Chem., 60, 673-684 (2007); Buckman B. O., et al.: Bio. Med. Chem. Let., 8, 2235 (1998)

Formula: C₉H₇ClO₂

Color and Shape: Neat

Molecular weight: 182.604

Ref: TR-A170995