3-Acetoxy-2-methylbenzoyl Chloride

Base Information

• Chemical Name: 3-Acetoxy-2-methylbenzoyl Chloride
• CAS No.: 167678-46-8
• Molecular Formula: C10H9ClO3
• Molecular Weight: 212.633
• Hs Code.: 29159000
• European Community (EC) Number: 433-690-0,605-483-7
• DSSTox Substance ID: DTXSID50426635
• Nikkaji Number: J1.399.611C
• Wikidata: Q72434366
• Mol file: 167678-46-8.mol

Synonyms:3-Acetoxy-2-methylbenzoyl Chloride;167678-46-8;3-(Chlorocarbonyl)-2-methylphenyl Acetate;(3-carbonochloridoyl-2-methylphenyl) acetate;(3-(Chlorocarbonyl)-2-methylphenyl)acetate;EC 433-690-0;BENZOYL CHLORIDE, 3-(ACETYLOXY)-2-METHYL-;3-(Chlorocarbonyl)-2-methylphenyl acetate;3-Acetoxy-2-methylbenzoyl chloride;3-(Chlorocarbonyl)-2-methylphenylAcetate;SCHEMBL414201;DTXSID50426635;COLDUSGLGQXXEJ-UHFFFAOYSA-N;AKOS015889724;AB10883;2-Methyl-3-acetoxybenzoic acid chloride;AS-76445;C2531;FT-0602387;E77990;A810892;acetic acid 3-chlorocarbonyl-2-methyl-phenyl ester;Acetic Acid 3-(Chlorocarbonyl)-2-methylphenyl Ester;J-010385

Chemical Property of 3-Acetoxy-2-methylbenzoyl Chloride

Chemical Property:

• Appearance/Colour: light yellow oil
• Vapor Pressure: 0.00151mmHg at 25°C
• Melting Point: 31-35 °C
• Refractive Index: 1.532
• Boiling Point: 295.6 °C at 760 mmHg
• Flash Point: 123.6 °C
• PSA: 43.37000
• Density: 1.252 g/cm³
• LogP: 2.29930
• Sensitive.: Moisture Sensitive
• Solubility.: Chloroform, Dichloromethane
• XLogP3: 2.5
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 212.0240218
• Heavy Atom Count: 14
• Complexity: 240

Purity/Quality:

99% ^*data from raw suppliers

3-Acetoxy-2-methylbenzoylChloride ^*data from reagent suppliers

Safty Information:

• Pictogram(s): R34:Causes burns.; R43:May cause sensitization by skin contact.
• Hazard Codes: R34:Causes burns.; R43:May cause sensitization by skin contact.
• Statements: 34-43-35
• Safety Statements: 26-36/37/39-45-7/8

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=C(C=CC=C1OC(=O)C)C(=O)Cl
• Uses: An intermediate in the preparation of small-sized HIV protease inhibitors.

Technology Process of 3-Acetoxy-2-methylbenzoyl Chloride

There total 2 articles about 3-Acetoxy-2-methylbenzoyl Chloride which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield: 95.5%

3-acetoxy-2-methylbenzoic acid (168899-58-9) → 3-acetoxy-2-methylbenzoyl chloride (167678-46-8)

Guidance literature:

With thionyl chloride; at 80 - 170 ℃; for 2h;

Reference yield:

→ 3-acetoxy-2-methylbenzoyl chloride (167678-46-8)

Guidance literature:

Reference yield: 100.0%

N-methylaniline (100-61-8) + 3-acetoxy-2-methylbenzoyl chloride (167678-46-8) → acetic acid 2-methyl-3-(methylphenylcarbamoyl)phenyl ester (854052-94-1)

Guidance literature:

With N-ethyl-N,N-diisopropylamine; In dichloromethane; at 0 ℃; for 0.666667h;

upstream raw materials:

3-acetoxy-2-methylbenzoic acid

Downstream raw materials:

Acetic acid 3-((5S,6R)-6-hydroxy-2,2-dimethyl-[1,3]dioxepan-5-ylcarbamoyl)-2-methyl-phenyl ester

Acetic acid 3-[(1S,2S)-3-((3S,4aS,8aS)-3-tert-butylcarbamoyl-octahydro-isoquinolin-2-yl)-2-hydroxy-1-phenylsulfanylmethyl-propylcarbamoyl]-2-methyl-phenyl ester

Acetic acid 3-[(1R,2S)-3-((3S,4aS,8aS)-3-tert-butylcarbamoyl-octahydro-isoquinolin-2-yl)-2-hydroxy-1-phenylsulfanylmethyl-propylcarbamoyl]-2-methyl-phenyl ester

Acetic acid 3-[(1S,2R)-3-((3S,4aS,8aS)-3-tert-butylcarbamoyl-octahydro-isoquinolin-2-yl)-2-hydroxy-1-phenylsulfanylmethyl-propylcarbamoyl]-2-methyl-phenyl ester