2-(Acetyloxy)benzoic Acid 4-(Chloromethyl)phenyl Ester

Base Information

• Chemical Name: 2-(Acetyloxy)benzoic Acid 4-(Chloromethyl)phenyl Ester
• CAS No.: 410071-22-6
• Molecular Formula: C16H13ClO4
• Molecular Weight: 304.72500
• DSSTox Substance ID: DTXSID50446212
• Wikidata: Q82264809
• Mol file: 410071-22-6.mol

Synonyms:2-(Acetyloxy)benzoic Acid 4-(Chloromethyl)phenyl Ester;410071-22-6;[4-(chloromethyl)phenyl] 2-acetyloxybenzoate;4-(Chloromethyl)phenyl 2-(Acetyloxy)benzoate;SCHEMBL4134522;DTXSID50446212;FT-0661069

Chemical Property of 2-(Acetyloxy)benzoic Acid 4-(Chloromethyl)phenyl Ester

Chemical Property:

• PSA: 52.60000
• LogP: 3.56990
• Solubility.: Chloroform, Dichloromethane, Ethyl Acetate
• XLogP3: 3.3
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 6
• Exact Mass: 304.0502366
• Heavy Atom Count: 21
• Complexity: 363

Purity/Quality:

97% ^*data from raw suppliers

2-(Acetyloxy)benzoicAcid4-(Chloromethyl)phenylEster ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(=O)OC1=CC=CC=C1C(=O)OC2=CC=C(C=C2)CCl
• Uses: NO-Aspirin intermediate.

Technology Process of 2-(Acetyloxy)benzoic Acid 4-(Chloromethyl)phenyl Ester

There total 5 articles about 2-(Acetyloxy)benzoic Acid 4-(Chloromethyl)phenyl Ester 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:

2-acetyloxybenzoic acid 4-hydroxymethylphenyl ester (175077-14-2) → 2-(acetyloxy)benzoic acid 4-(chloromethyl) phenyl ester (410071-22-6)

Guidance literature:

With thionyl chloride; at 0 - 20 ℃; for 2h;

DOI:10.1016/S0223-5234(03)00055-2

Reference yield:

aspirin (50-78-2,98201-60-6) → 2-(acetyloxy)benzoic acid 4-(chloromethyl) phenyl ester (410071-22-6)

Guidance literature:

Multi-step reaction with 4 steps

1: SOCl₂; pyridine / CH₂Cl₂ / 2 h / 0 °C

2: 3.71 g / Et₃N / CH₂Cl₂ / 2 h / 0 °C

3: 76 percent / NaBH₄ / tetrahydrofuran / 1.33 h / 0 °C

4: SOCl₂; pyridine / CH₂Cl₂ / 4.75 h / -30 - 20 °C

With pyridine; sodium tetrahydroborate; thionyl chloride; triethylamine; In tetrahydrofuran; dichloromethane;

DOI:10.1021/jm061371e

Reference yield:

4-(2-acetoxybenzoyloxy)benzaldehyde (203065-56-9) → 2-(acetyloxy)benzoic acid 4-(chloromethyl) phenyl ester (410071-22-6)

Guidance literature:

Multi-step reaction with 2 steps

1: 76 percent / NaBH₄ / tetrahydrofuran / 1.33 h / 0 °C

2: SOCl₂; pyridine / CH₂Cl₂ / 4.75 h / -30 - 20 °C

With pyridine; sodium tetrahydroborate; thionyl chloride; In tetrahydrofuran; dichloromethane;

DOI:10.1021/jm061371e

upstream raw materials:

2-acetyloxybenzoic acid 4-hydroxymethylphenyl ester

aspirin

4-(2-acetoxybenzoyloxy)benzaldehyde

O-acetylsalicyloyl chloride

Downstream raw materials:

[2-(acetyloxy)benzoicacid 4-(nitrooxy methyl)phenyl ester]

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