4-Methylcatechol

Base Information

• Chemical Name: 4-Methylcatechol
• CAS No.: 452-86-8
• Molecular Formula: C7H8O2
• Molecular Weight: 124.139
• Hs Code.: 29072990
• European Community (EC) Number: 207-214-5
• NSC Number: 17489
• UNII: 12GLI7JGB3
• DSSTox Substance ID: DTXSID5020861
• Nikkaji Number: J5.755J
• Wikipedia: 4-Methylcatechol
• Wikidata: Q15303189
• Metabolomics Workbench ID: 37477
• ChEMBL ID: CHEMBL158766
• Mol file: 452-86-8.mol

Synonyms:3,4-dihydroxytoluene;4-methylcatechol

Chemical Property of 4-Methylcatechol

Chemical Property:

• Appearance/Colour: white to brown powder or chunks
• Vapor Pressure: 0.016mmHg at 25°C
• Melting Point: 67-69 °C(lit.)
• Refractive Index: 1.594
• Boiling Point: 247.7 °C at 760 mmHg
• PKA: 9.91±0.10(Predicted)
• Flash Point: 121.1 °C
• PSA: 40.46000
• Density: 1.21 g/cm³
• LogP: 1.40620
• Storage Temp.: Store below +30°C.
• Solubility.: Chloroform (Slightly), Methanol (Slightly)
• Water Solubility.: soluble
• XLogP3: 1.4
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 124.052429494
• Heavy Atom Count: 9
• Complexity: 92.9

Purity/Quality:

98% ^*data from raw suppliers

4-Methylcatechol ^*data from reagent suppliers

Safty Information:

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

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Chemical Classes: Other Classes -> Phenols
• Canonical SMILES: CC1=CC(=C(C=C1)O)O
• Recent ClinicalTrials: PrecISE (Precision Interventions for Severe and/or Exacerbation-Prone Asthma) Network Study
• Uses: 4-Methylcatechol is used to synthesize antimicrobial, antioxidant. It also acts as effective inhibitor. It can be used to produce 4-bromo-5-methyl-pyrocatechol. It Increases Brain-Derived Neurotrophic Factor Content and mRNA Expression in Cultured Brain Cells and in Rat Brain In Vivo.

Technology Process of 4-Methylcatechol

There total 99 articles about 4-Methylcatechol 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: 99.0%

p-cresol (106-44-5) → 4-methyl-1,2-dihydroxybenzene (452-86-8)

Guidance literature:

With Agaricus bisporus tyrosinase; oxygen; ascorbic acid; In water; at 20 ℃; for 24h; pH=7; Na-phosphate buffer; Enzymatic reaction;

DOI:10.1016/j.bmc.2011.11.018

Reference yield: 98.0%

5-methyl-1,3-benzodioxole (7145-99-5) → 4-methyl-1,2-dihydroxybenzene (452-86-8)

Guidance literature:

With 1,3-dimethyl-2-imidazolidinone; sodium hexamethyldisilazane; In tetrahydrofuran; at 185 ℃; for 12h; further reagent: LDA;

DOI:10.1021/jo961191k

Reference yield: 95.0%

2-hydroxy-5-methylbenzaldehyde (613-84-3) → 4-methyl-1,2-dihydroxybenzene (452-86-8)

Guidance literature:

With dihydrogen peroxide; at 20 ℃; for 0.833333h; Green chemistry;

DOI:10.1039/c5gc01404b

upstream raw materials:

pyridine

5-methylbenzo[d][1,3]dioxol-2-one

peracetic acid

2-hydroxy-5-methylbenzaldehyde

Downstream raw materials:

4-methyl-1,2-phenylene diacetate

3,4-bis-benzoyloxy-toluene

3,4-diethoxy-toluene

3,4-bis-benzenesulfonyloxy-toluene

Refernces

Total synthesis of dehydroaltenusin

10.1016/S0040-4039(03)00072-8

The research describes the first total synthesis of dehydroaltenusin, a natural enzyme inhibitor, and its inhibitory activity against eukaryotic DNA polymerase. The synthesis involved several key chemicals and steps. It started from 2,4,6-trihydroxybenzoic acid, which was transformed into 1,3-benzodioxin via a reaction with diisopropyl azodicarboxylate-triphenyl phosphine in methanol. This compound was then methylated to form a monomethyl ether, which was subsequently converted into an aryl triflate using triflic anhydride and pyridine. Another important chemical, 4-bromocatechol, was prepared from 4-methylcatechol and subjected to methoxymethylation to form a bis-MOM ether. This compound underwent halogen–lithium exchange and reacted with triisopropyl borate to produce an aryl boronic acid. The aryl triflate and aryl boronic acid were coupled in the presence of tetrakis(triphenylphosphine)palladium, potassium phosphate, and potassium bromide to form a coupled product, which was then hydrolyzed and oxidized to yield dehydroaltenusin. The synthetic dehydroaltenusin showed inhibitory activity against DNA polymerase similar to that of the natural compound, with IC50 values of 0.8 and 0.7 μM for DNA polymerase α, respectively.

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