4'-Hydroxy-3'-methylacetophenone

Base Information

• Chemical Name: 4'-Hydroxy-3'-methylacetophenone
• CAS No.: 876-02-8
• Molecular Formula: C9H10O2
• Molecular Weight: 150.177
• Hs Code.: 29143990
• European Community (EC) Number: 212-880-5
• NSC Number: 63365
• UNII: YHR7Q24SCD
• DSSTox Substance ID: DTXSID60236500
• Nikkaji Number: J113I
• Wikidata: Q27467822
• Metabolomics Workbench ID: 87121
• ChEMBL ID: CHEMBL375739
• Mol file: 876-02-8.mol

Synonyms:4-hydroxy-3-methylacetophenone

Chemical Property of 4'-Hydroxy-3'-methylacetophenone

Chemical Property:

• Appearance/Colour: white to light beige crystalline powder
• Melting Point: 107-109 °C(lit.)
• Refractive Index: 1.5180 (estimate)
• Boiling Point: 301.6 °C at 760 mmHg
• PKA: 8.52±0.18(Predicted)
• Flash Point: 127.3 °C
• PSA: 37.30000
• Density: 1.106 g/cm³
• LogP: 1.90320
• Storage Temp.: Inert atmosphere,Room Temperature
• Solubility.: Chloroform (Slightly), Methanol (Slightly)
• XLogP3: 1
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 150.068079557
• Heavy Atom Count: 11
• Complexity: 154

Purity/Quality:

99% ^*data from raw suppliers

4''-Hydroxy-3''-methylacetophenone ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xn, Xi
• Hazard Codes: Xi,Xn
• Statements: 36/37/38-22
• Safety Statements: 36/37/39-26-22-37/39

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=C(C=CC(=C1)C(=O)C)O
• Recent ClinicalTrials: Efficacy and Safety of MgSO4 as Tocolytics Compared to Ritodrine in Preterm Labor
• Uses: 4''-Hydroxy-3''-methylacetophenone is used in the synthesis of 3-De(hydroxymethyl)-3-methyl Salmeterol (D230650), which is an impurity of β2-Adrenergic agonist Salmeterol (S090100).

Technology Process of 4'-Hydroxy-3'-methylacetophenone

There total 25 articles about 4'-Hydroxy-3'-methylacetophenone 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: 96.0%

ortho-cresol (95-48-7,77504-84-8) + acetyl chloride (75-36-5) → 4-hydroxy-3-methylphenyl methyl ketone (876-02-8)

Guidance literature:

With aluminium trichloride; In carbon disulfide; 1.) RT, 1 h, 2.) reflux, 12 h;

DOI:10.1021/jm00181a008

Reference yield: 92.0%

acetic acid (64-19-7,77671-22-8) + ortho-cresol (95-48-7,77504-84-8) → 4-hydroxy-3-methylphenyl methyl ketone (876-02-8) + 2-acetyl-6-methylphenol (699-91-2)

Guidance literature:

With aluminum oxide; methanesulfonic acid; at 140 ℃; for 5h;

Reference yield: 85.0%

2-methylphenyl acetate (533-18-6) → 4-hydroxy-3-methylphenyl methyl ketone (876-02-8) + 2-acetyl-6-methylphenol (699-91-2)

Guidance literature:

With aluminum oxide; methanesulfonic acid; at 160 ℃; for 0.166667h;

upstream raw materials:

2-methylphenyl acetate

4'-amino-3'-methyl-acetophenone

1-ethynyl-4-methyl-cyclohexa-2,5-diene-1,4-diol

ortho-cresol

Downstream raw materials:

1-(4-hydroxy-3-methyl-phenacyl)-pyridinium; iodide

1-(4-cyclohexyloxy-3-methyl-phenyl)-ethanone

4-ethyl-2-methylphenol

(rac)-4-(1-hydroxyethyl)-2-methylphenol

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