4-Acetylphenoxyacetic acid

Base Information

• Chemical Name: 4-Acetylphenoxyacetic acid
• CAS No.: 1878-81-5
• Molecular Formula: C10H10 O4
• Molecular Weight: 194.187
• Hs Code.: 29183000
• European Community (EC) Number: 217-524-2
• NSC Number: 9356
• UNII: D7E8EH5KLB
• DSSTox Substance ID: DTXSID60172090
• Nikkaji Number: J199.694K
• Wikidata: Q83042231
• ChEMBL ID: CHEMBL84623
• Mol file: 1878-81-5.mol

Synonyms:4-Acetylphenoxyacetic acid;1878-81-5;2-(4-acetylphenoxy)acetic acid;(4-Acetylphenoxy)acetic Acid;(p-Acetylphenoxy)acetic acid;Acetic acid, (4-acetylphenoxy)-;Acetic acid, 2-(4-acetylphenoxy)-;CHEMBL84623;AI3-15464;(4-Acetyl-phenoxy)-acetic acid;NSC-9356;EINECS 217-524-2;P-ACETYLPHENOXYACETIC ACID;Acetic acid,2-(4-acetylphenoxy)-;D7E8EH5KLB;4-acetylphenoxy acetic acid;SCHEMBL459533;(4-Acetylphenyloxy)acetic acid;Acetic acid, (p-acetylphenoxy)-;DTXSID60172090;NSC9356;4-Acetylphenoxyacetic acid, 99%;BAA87881;NSC 9356;BDBM50145807;MFCD00014363;STL353500;AKOS000103089;AS-61361;FT-0617408;EN300-17268;D88510;A813181;AE-641/00394018;J-012095;Z56900769;W1D

Chemical Property of 4-Acetylphenoxyacetic acid

Chemical Property:

• Appearance/Colour: Off-white crystalline powder
• Vapor Pressure: 1.81E-06mmHg at 25°C
• Melting Point: 175-177 °C (dec.)(lit.)
• Boiling Point: 380.5°Cat760mmHg
• Flash Point: 154.2°C
• PSA: 63.60000
• Density: 1.243g/cm³
• LogP: 1.35260
• Solubility.: methanol: soluble25mg/mL, clear, colorless to faintly yellow
• XLogP3: 0.9
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 194.05790880
• Heavy Atom Count: 14
• Complexity: 216

Purity/Quality:

97% ^*data from raw suppliers

(4-Acetylphenoxy)acetic Acid ^*data from reagent suppliers

Safty Information:

• Hazard Codes: Xi
• Statements: 36/37/38
• Safety Statements: 26-36

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: CC(=O)C1=CC=C(C=C1)OCC(=O)O
• Uses: 4-Acetylphenoxyacetic acid is suitable as a test compound in the study of phenylacetic acid transport system (PATS) of Pseudomonas putida U by the aerobic catabolism of phenylacetic acid derivative used as the sole carbon source.

Technology Process of 4-Acetylphenoxyacetic acid

There total 11 articles about 4-Acetylphenoxyacetic acid 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: 87.5%

ethyl (4-acetylphenoxy)-acetate (51828-69-4) → 4-acetylphenoxyacetic acid (1878-81-5)

Guidance literature:

With methanol; sodium hydroxide; at 20 ℃; for 1h;

Reference yield: 87.0%

tert-butyl 4-acetylphenoxyacetate → 4-acetylphenoxyacetic acid (1878-81-5)

Guidance literature:

With trifluoroacetic acid; In dichloromethane; for 6h;

DOI:10.1016/j.jconrel.2020.12.035

Reference yield: 82.0%

glycolic Acid (79-14-1) + 4-Iodoacetophenone (13329-40-3) → 4-acetylphenoxyacetic acid (1878-81-5)

Guidance literature:

With copper(l) iodide; caesium carbonate; In water; dimethyl sulfoxide; at 120 ℃; for 24h; Inert atmosphere; Schlenk technique;

DOI:10.1021/jo400702z

upstream raw materials:

chloroacetic acid

4-Hydroxyacetophenone

ethyl bromoacetate

bromoacetic acid

Downstream raw materials:

4-carboxy methoxy phenyl acetic acid

n-hexyl 4-acetylphenoxyacetate

N-(p-acetylphenoxy)acetyl-L-(S-p-methoxybenzylcysteinyl)-D-valine benzhydryl ester

1-(4-methoxyphenyl)ethanone