3,4-Dimethylphenol

Base Information

• Chemical Name: 3,4-Dimethylphenol
• CAS No.: 95-65-8
• Molecular Formula: C8H10O
• Molecular Weight: 122.167
• Hs Code.: 29071400
• European Community (EC) Number: 202-439-5
• NSC Number: 1549
• UN Number: 2261
• UNII: 4L479F5JU6
• DSSTox Substance ID: DTXSID4024062
• Nikkaji Number: J43.457D
• Wikipedia: 3,4-Xylenol
• Wikidata: Q4634081
• Metabolomics Workbench ID: 45294
• ChEMBL ID: CHEMBL192008
• Mol file: 95-65-8.mol

Synonyms:3,4-dimethylphenol;3,4-dimethylphenol, potassium salt;3,4-dimethylphenol, sodium salt

Chemical Property of 3,4-Dimethylphenol

Chemical Property:

• Appearance/Colour: Colorless to light tan crystalline powder
• Vapor Pressure: 0.053mmHg at 25°C
• Melting Point: 65-68 °C
• Refractive Index: 1.54
• Boiling Point: 226.9 °C at 760 mmHg
• PKA: pK1:10.32 (25°C)
• Flash Point: 94 °C
• PSA: 20.23000
• Density: 1.014 g/cm³
• LogP: 2.00900
• Storage Temp.: 2-8°C
• Solubility.: Chloroform (Slightly), Ethyl Acetate (Slightly), Methanol (Slightly)
• Water Solubility.: SLIGHTLY SOLUBLE
• XLogP3: 2.2
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 0
• Exact Mass: 122.073164938
• Heavy Atom Count: 9
• Complexity: 90.6
• Transport DOT Label: Poison

Purity/Quality:

99% ^*data from raw suppliers

3,4-Dimethylphenol ^*data from reagent suppliers

Safty Information:

• Pictogram(s): T, N
• Hazard Codes: T,N
• Statements: 24/25-34-51/53
• Safety Statements: 26-36/37/39-45-61

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Chemical Classes: Other Classes -> Phenols
• Canonical SMILES: CC1=C(C=C(C=C1)O)C
• Description: 3,4-methylphenol (also 3,4-xylenol) has a flat, dry odor. It can be used as a flavoring agent without safety concern at current levels of intake. 3,4-dimethylphenol is used as an agent in the spectrophotometric method to determine nitrate in plants, soils, and water. It is also used to produce adhesive/sealant and resins as negative photoresist for electroplating.
• Uses: Applications of 3,4-dimethylphenol:It can react with ethyl cinnamates in trifluoroacetic acid to form the corresponding dihydrocoumarin derivatives.Bromination of 3,4-dimethylphenol using bromine can lead to 6-bromo-3,4-dimethylphenol.It can react with 1-fluoro-4-chloromethyl-1,4-diazoniabicyclo[2.2.2]octane bis(tetrafluoro-borate) (Selectfluor? F-TEDA-BF4) to form 4-fluoro-3,4-dimethylcyclohexa-2,5-dienone.

Technology Process of 3,4-Dimethylphenol

There total 78 articles about 3,4-Dimethylphenol 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: 69.0%

3,4-dimethylphenyl acetate (22618-23-1) → 3,4-Dimethylphenol (95-65-8) + 2-acetyl-4,5-dimethylphenol (36436-65-4)

Guidance literature:

With BEA zeolite HCZB₃₀; In toluene; at 149.84 ℃; for 6h; Reagent/catalyst; Inert atmosphere;

Reference yield: 50.0%

1,2-dimethyl-4-(1-phenylethyl)benzene (6196-95-8) → 3,4-Dimethylphenol (95-65-8) + acetophenone (98-86-2) + 3,4-dimethylacetophenone (3637-01-2) + phenol (108-95-2,27073-41-2)

Guidance literature:

1,2-dimethyl-4-(1-phenylethyl)benzene; With oxygen; N-hydroxyphthalimide; 2,2'-azobis(isobutyronitrile); In acetonitrile; at 75 ℃; for 6h; under 760.051 Torr;

With sulfuric acid; In water; acetonitrile; at 0 ℃; for 0.5h;

Reference yield: 43.0%

→ 3,4-Dimethylphenol (95-65-8) + para-chloroacetophenone (99-91-2) + 3,4-dimethylacetophenone (3637-01-2)

Guidance literature:

upstream raw materials:

p-methylanizole

o-xylene

3,4-dimethylanisole

pyridine hydrochloride

Downstream raw materials:

2-[[4-(hydroxymethyl)piperidin-1-yl]methyl]-4,5-dimethylphenol

4,5-dimethyl-2-hydroxybenzyl alcohol

2-Hydroxy-4.5-dimethyl-1.3-bis-hydroxymethyl-benzol

4,5-dimethyl-2-(1-methyl-1-phenyl-ethyl)-phenol

Refernces

• 1、 -. "REARRANGEMENT OF DIMETHYLPHENYLACYLATES USING ZEOLITES". Page/Page column 9-11. . Retrieved 2021/08/14.
• 2、 Ke, Fang,Lin, Chen,Lin, Mei,Long, Hua,Wu, Mei,Yang, Li,Zhuang, Qinglong. "Electrochemical-induced hydroxylation of aryl halides in the presence of Et3N in water". supporting information. p. 6417 - 6421. Retrieved 2021/08/03.