3,5-Dimethylphenol

Base Information

• Chemical Name: 3,5-Dimethylphenol
• CAS No.: 108-68-9
• Deprecated CAS: 50356-23-5
• Molecular Formula: C8H10O
• Molecular Weight: 122.167
• Hs Code.: 29071400
• European Community (EC) Number: 203-606-5
• ICSC Number: 1356
• NSC Number: 9268
• UN Number: 2261
• UNII: ONA760G0WA
• DSSTox Substance ID: DTXSID1025148
• Nikkaji Number: J2.425B
• Wikidata: Q26841188
• Metabolomics Workbench ID: 55913
• ChEMBL ID: CHEMBL191740
• Mol file: 108-68-9.mol

Synonyms:3,5-dimethylphenol;3,5-xylenol;xylenol

Chemical Property of 3,5-Dimethylphenol

Chemical Property:

• Appearance/Colour: white to light beige crystalline solid
• Vapor Pressure: 0.0712mmHg at 25°C
• Melting Point: 61-64 °C(lit.)
• Refractive Index: 1.54
• Boiling Point: 221.7 °C at 760 mmHg
• PKA: 10.19±0.10(Predicted)
• Flash Point: 92.3 °C
• PSA: 20.23000
• Density: 1.014 g/cm³
• LogP: 2.00900
• Water Solubility.: 5.3 g/L (25℃)
• XLogP3: 2.4
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 0
• Exact Mass: 122.073164938
• Heavy Atom Count: 9
• Complexity: 80.6
• Transport DOT Label: Poison

Purity/Quality:

Safty Information:

• Pictogram(s): T
• Hazard Codes: T:Toxic
• Statements: R24/25:; R34:
• Safety Statements: S26:; S28A:; S36/37/39:; S45:

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Chemical Classes: Other Classes -> Phenols
• Canonical SMILES: CC1=CC(=CC(=C1)O)C
• Inhalation Risk: No indication can be given about the rate at which a harmful concentration of this substance in the air is reached on evaporation at 20 °C.
• Effects of Short Term Exposure: The substance is corrosive to the eyes and skin. The substance is irritating to the respiratory tract. Corrosive on ingestion.

Technology Process of 3,5-Dimethylphenol

There total 138 articles about 3,5-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: 20.3%

m-xylene (108-38-3,104809-90-7) → 2.6-dimethylphenol (576-26-1,25134-01-4) + 1-Methyl-3-ethylbenzene (620-14-4) + 1,2-di-m-tolylethane (4662-96-8) + 3-methylbenzyl alcohol (587-03-1) + 2,4-Xylenol (105-67-9) + 3,5-Dimethylphenol (108-68-9,50356-23-5)

Guidance literature:

With peracetic acid; at 20 - 22 ℃; Product distribution; Irradiation; λ=2537 Angstroem;

DOI:10.1021/jo01293a004

Reference yield:

N,N,N',N'-Tetramethyl-acridine-3,6-diamine; compound with 3,5-dimethyl-phenol → acridine orange (494-38-2) + 3,5-Dimethylphenol (108-68-9,50356-23-5)

Guidance literature:

In benzonitrile; at 25 ℃; Equilibrium constant; ionic strength 0.1 M;

Reference yield:

N,N,N',N'-Tetramethyl-acridine-3,6-diamine; compound with 3,5-dimethyl-phenol → acridine orange (494-38-2) + 3,5-Dimethylphenol (108-68-9,50356-23-5)

Guidance literature:

In benzonitrile; at 25 ℃; Equilibrium constant; ionic strength 0.1 M;

upstream raw materials:

quinoline

4,6-dimethyl-2-hydroxy-isophthalic acid

2,5-Dimethylphenol

3,5,5-Trimethylcyclohex-2-en-1-one

Downstream raw materials:

3,5-dimethyl-2-piperidin-1-ylmethyl-phenol

2-(Morpholinomethyl)-3,5-dimethylphenol

2,4,6-tris-(3,5-dimethyl-phenoxy)-[1,3,5]triazine

3,5-Dimethyl-4-piperonyl-phenol

Refernces

• 1、 Wulff, Guenter,Gross, Thomas,Schoenfeld, Rainer. "Enzyme Models Based on Molecularly Imprinted Polymers with Strong Esterase Activity". . p. 1962 - 1964. Retrieved 1997.
• 2、 Balaban, Alexandru T.,Tudose, Adriana,Caproiu, Miron T.. "Synthesis of 2,4-dimethyl-6-oxo-2,4-heptadienoic acid derivatives from 2,4,6-trimethylpyrylium salts". . p. 3291 - 3295. Retrieved 2003.
• 3、 Chen, Kai,Kang, Qi-Kai,Li, Yuntong,Wu, Wen-Qiang,Zhu, Hui,Shi, Hang. "Catalytic Amination of Phenols with Amines". supporting information. p. 1144 - 1151. Retrieved 2022/02/05.
• 4、 Waggoner, Abygail R.,Abdulrahman, Yahya,Iverson, Alexis J.,Gibson, Ethan P.,Buckles, Mark A.,Poole, James S.. "Reaction of hydroxyl radical with arenes in solution—On the importance of benzylic hydrogen abstraction". . . Retrieved 2021/08/27.