p-Xylene

Base Information

• Chemical Name: p-Xylene
• CAS No.: 106-42-3
• Molecular Formula: C8H10
• Molecular Weight: 106.167
• Hs Code.: 29024300
• European Community (EC) Number: 203-396-5
• ICSC Number: 0086
• NSC Number: 72419
• UN Number: 1307
• UNII: 6WAC1O477V
• DSSTox Substance ID: DTXSID2021868
• Nikkaji Number: J3.609I
• Wikipedia: P-Xylene
• Wikidata: Q3314420,Q83048383
• Pharos Ligand ID: 8YSR17TMDLG8
• Metabolomics Workbench ID: 51311
• ChEMBL ID: CHEMBL31561
• Mol file: 106-42-3.mol

Synonyms:4-xylene;p-xylene;p-xylol;para-xylene;paraxylene

Chemical Property of p-Xylene

Chemical Property:

• Appearance/Colour: colourless liquid
• Vapor Pressure: 7.943mmHg at 25°C
• Melting Point: 12-13 °C(lit.)
• Refractive Index: n20/D 1.495(lit.)
• Boiling Point: 139.61 °C at 760 mmHg
• PKA: >15 (Christensen et al., 1975)
• Flash Point: 27.22 °C
• PSA: 0.00000
• Density: 0.87 g/cm³
• LogP: 2.30340
• Storage Temp.: 0-6°C
• Solubility.: water: soluble0.2g/L
• Water Solubility.: Miscible with alcohol, ether, acetone, benzene and chloroform. Immiscible with water.
• XLogP3: 3.2
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 0
• Exact Mass: 106.078250319
• Heavy Atom Count: 8
• Complexity: 48.4
• Transport DOT Label: Flammable Liquid

Purity/Quality:

99% ^*data from raw suppliers

p-Xylene ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xn,T
• Hazard Codes: Xn:Harmful
• Statements: R10:Flammable.; R20/21:Harmful by inhalation and in contact with skin.; R38:Irritating to skin.
• Safety Statements: S25:Avoid contact with eyes.

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Chemical Classes: Solvents -> Aromatic Solvents
• Canonical SMILES: CC1=CC=C(C=C1)C
• Inhalation Risk: A harmful contamination of the air will be reached rather slowly on evaporation of this substance at 20 °C.
• Effects of Short Term Exposure: The substance is irritating to the eyes and skin. The substance may cause effects on the central nervous system. If this liquid is swallowed, aspiration into the lungs may result in chemical pneumonitis.
• Effects of Long Term Exposure: The substance defats the skin, which may cause dryness or cracking. The substance may have effects on the central nervous system. Exposure to the substance may increase noise-induced hearing loss. Animal tests show that this substance possibly causes toxicity to human reproduction or development.
• Description: p-xylene is an aromatic hydrocarbon based on benzene with two methyl substituents with the chemical formula C8H10 or C6H4(CH3)2. It is one of the three isomers of dimethylbenzene known collectively as xylenes. The “p” stands for para, identifying that he two methyl groups in p-xylene occupy the diametrically opposite substituent positions 1 and 4. p-Xylene is a colorless, flammable liquid practically insoluble in water. p-Xylene is a colorless watery liquid with a sweet odor and is dangerously flammable, with a flash point of 27°C. p-Xylene is widely used as a feedstock (or “building block”) to manufacture other industrial chemicals, notably terephthalic acid (TPA), purified terephthalic acid (PTA) and dimethyl-terephthalate (DMT). It also may be polymerised directly to produce parylene.
• Physical properties: Clear, colorless, watery liquid with a sweet odor. Odor threshold concentrations reported in air were 47 ppbv by Leonardos et al. (1969) and 58 ppbv by Nagata and Takeuchi (1990).
• Uses: Xylene occurs in petroleum solvents andgasoline. The widest applications of xyleneare as solvents in paints, coatings, and rubber.Xylene isomers are used in the manufacture ofdyes, drugs, pesticides, and in many organicintermediates, such as terephthalic acid andphthalic anhydride. p-Xylene is used as a precursor in the production of benzoic, isophthalic, tetraphillic acids and dimethyle esters, which are used in the manufacture of polyester. It acts as an intermediate in plastic and rubber products. As solvent; raw material for production of benzoic acid, phthalic anhydride, isophthalic and terephthalic acids as well as their dimethyl esters used in the manufacture of polyester fibers; manufacture of dyes and other organics; sterilizing catgut; with Canada balsam as oil-immersion in microscopy; clearing agent in microscope technique.

Technology Process of p-Xylene

There total 685 articles about p-Xylene 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: 93.0%

3-ethyl-1-cyclohexene (2808-71-1) + cis-3,6-dimethylcyclohexene (59356-67-1) → para-xylene (106-42-3) + ethylbenzene (100-41-4,27536-89-6)

Guidance literature:

With Rh/Al₂O₃; at 400 ℃; Inert atmosphere;

DOI:10.1021/ja307612b DOI:10.1021/ja307612b

Reference yield: 4.0%

[2.2]Paracyclophan (1633-22-3) → styrene (100-42-5,25038-60-2,25247-68-1,28213-80-1,28325-75-9,79637-11-9,9003-53-6) + para-xylene (106-42-3) + benzocyclobutene (694-87-1) + benzene (71-43-2,26181-88-4,54682-86-9,13967-78-7,174973-66-1)

Guidance literature:

at 930 ℃; Further byproducts given;

DOI:10.1021/ja00337a056

Reference yield:

octane (111-65-9) → o-xylene (95-47-6) + para-xylene (106-42-3) + ethylbenzene (100-41-4,27536-89-6) + m-xylene (108-38-3,104809-90-7)

Guidance literature:

at 482 ℃; Product distribution; various of catalyst, support type and total pressure, investigation of distribution of C₈ aromatics;

upstream raw materials:

2,2,5,5-tetramethyltetrahydrofuran

2,4,4-trimethyl-1-pentene

phosgene

diethyl ether

Downstream raw materials:

2,5,2',5'-tetramethyl-bibenzyl

2-(2,5-dimethylphenyl)ethan-1-ol

1-ethenyl-4-methylbenzene

4-methylethylbenzene

Refernces

High-Temperature Oxidation Mechanisms of m- and p-Xylene

10.1021/j100157a024

J. L. Emdee, K. Brezinsky, and I. Glassman investigate the oxidation mechanisms of m- and p-xylene at high temperatures using an atmospheric flow reactor. The study found that m-xylene is oxidized through sequential oxidation and removal of the methyl side chains, while p-xylene undergoes both simultaneous and sequential oxidation of its side chains. The formation of p-xylylene during p-xylene oxidation opens up a simultaneous oxidation route, leading to the formation of p-phthalaldehyde. The study also examined the oxidation of p-tolualdehyde and the pyrolysis of p-methylanisole to better understand specific steps of the mechanisms. The results indicated that the aldehydic side chain is consumed quicker than the methyl side chain, and methylcyclopentadienyl and CO are formed from the methylphenoxy radical. The study concludes that the simultaneous oxidation route involving p-xylylene is significant for p-xylene but not for m-xylene, and this route contributes to the faster reaction rate of p-xylene compared to m-xylene under similar conditions.

Diels-Alder reactions of 3,6-disubstituted 1,2,4,5-tetrazines. Synthesis and X-ray crystal structures of diazafluoranthene derivatives

10.1039/b820551e

The research focuses on the synthesis and structural analysis of a series of 3,6-disubstituted-1,2,4,5-tetrazines and their corresponding diazafluoranthene derivatives using an inverse electron demand [2 + 4] cycloaddition strategy. Key chemicals involved in the research include acenaphthylene, 3,8-dimethylacenaphthylene, various 3,6-disubstituted-1,2,4,5-tetrazines, and solvents such as chlorobenzene, p-xylene, and dichloromethane. The study investigates how substituents at the 3 and 6 positions of the tetrazine influence the reactivity and structure of the resulting diazafluoranthene derivatives. The crystal structures of 18 members of this series were reported, revealing helically-twisted strained aromatic molecules with dihedral angles and bay region distortions that correlate with the degree of steric congestion. Computational methods, specifically density functional theory with the M06-2X/cc-pVDZ method, were used to compare and validate the experimental structures.

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