Ethylbenzene

Base Information

• Chemical Name: Ethylbenzene
• CAS No.: 100-41-4
• Molecular Formula: C8H10
• Molecular Weight: 106.167
• Hs Code.: 2902600000
• European Community (EC) Number: 202-849-4,616-714-6
• ICSC Number: 0268
• NSC Number: 406903
• UN Number: 1175
• UNII: L5I45M5G0O
• DSSTox Substance ID: DTXSID3020596
• Nikkaji Number: J2.272.471A,J3.192.069H,J3.589K
• Wikipedia: Ethylbenzene
• Wikidata: Q409184,Q83038858,Q83048382
• NCI Thesaurus Code: C173418
• Metabolomics Workbench ID: 50380
• ChEMBL ID: CHEMBL371561
• Mol file: 100-41-4.mol

Synonyms:ethylbenzene

Chemical Property of Ethylbenzene

Chemical Property:

• Appearance/Colour: colourless liquid
• Vapor Pressure: 9.21mmHg at 25°C
• Melting Point: -95 °C(lit.)
• Refractive Index: n20/D 1.495(lit.)
• Boiling Point: 136.248 °C at 760 mmHg
• Flash Point: 25.941 °C
• PSA: 0.00000
• Density: 0.865 g/cm³
• LogP: 2.24900
• Water Solubility.: 0.0206 g/100 mL
• XLogP3: 3.1
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 1
• Exact Mass: 106.078250319
• Heavy Atom Count: 8
• Complexity: 51.1
• Transport DOT Label: Flammable Liquid

Purity/Quality:

99.9% ^*data from raw suppliers

Safty Information:

• Pictogram(s): F+,Xn,Xi,F,T
• Hazard Codes: F:Flammable;;
• Statements: R11:; R20:
• Safety Statements: S16:; S24/25:; S29:

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Chemical Classes: Solvents -> Aromatic Solvents
• Canonical SMILES: CCC1=CC=CC=C1
• 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, skin and respiratory tract. If this liquid is swallowed, aspiration into the lungs may result in chemical pneumonitis. The substance may cause effects on the central nervous system. Exposure above the OEL could cause lowering of consciousness.
• Effects of Long Term Exposure: This substance is possibly carcinogenic to humans. The substance may have effects on the kidneys and liver. This may result in impaired functions.

Technology Process of Ethylbenzene

There total 1655 articles about Ethylbenzene 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: 100.0%

4-ethenylcyclohexene (100-40-3) → ethylbenzene (100-41-4,27536-89-6)

Guidance literature:

With n-butyllithium; potassium 2-methylbutan-2-olate; Mechanism; 1) r.t., 17 h, 2) reflux, 7 h; further reagent: D₂O;

Reference yield: 100.0%

1-Phenylethanol (98-85-1,13323-81-4) → ethylbenzene (100-41-4,27536-89-6)

Guidance literature:

With formic acid; ammonium formate; 5%-palladium/activated carbon; In ethanol; water; at 80 ℃; Product distribution / selectivity;

Reference yield: 92.0%

2-phenylethanol (60-12-8) → ethylbenzene (100-41-4,27536-89-6)

Guidance literature:

With hydrazine hydrate; C₂₃H₄₀MnNO₂P₂; potassium tert-butylate; In tert-butyl alcohol; at 115 ℃; for 48h; Green chemistry;

DOI:10.1021/acscatal.7b01729

upstream raw materials:

1,4-dioxane

methanol

2-acetoxyacetophenone

acetic acid

Downstream raw materials:

styrene

toluene

benzene

4-ethylphenylethylamine

Refernces

• 1、 Minachev, Kh. M.,Kondrat'ev, D. A.,Nefedov, B. K.,Khodakov, Yu. S.,Bondarenko, T. N.,et al.. "EFFECT OF COMPOSITION AND CALCINATION TEMPERATURE ON THE CATALYTIC PROPERTIES OF ULTRAHIGH-SILICA ZEOLITE IN ISOBUTYLENE CONVERSIONS". . p. 1042 - 1047. Retrieved 1981.
• 2、 Barton,Carrier,Segura,Fierro,Park,Lamb,Escalona,Peretti. "Ni/HZSM-5 catalyst preparation by deposition-precipitation. Part 2. Catalytic hydrodeoxygenation reactions of lignin model compounds in organic and aqueous systems". . p. 294 - 309. Retrieved 2018.
• 3、 Smith, Aubrey L.,Hardcastle, Kenneth I.,Soper, Jake D.. "Redox-active ligand-mediated oxidative addition and reductive elimination at square planar cobalt(III): Multielectron reactions for cross-coupling". . p. 14358 - 14360. Retrieved 2010.
• 4、 Joslin, Evan E.,McKeown, Bradley A.,Cundari, Thomas R.,Gunnoe, T. Brent. "Studies of the decomposition of the ethylene hydrophenylation catalyst TpRu(CO)(NCMe)Ph". . p. 289 - 293. Retrieved 2017.
• 5、 ?etinkaya, Yasin,Metin, ?nder,Balci, Metin. "Reduced graphene oxide supported nickel-palladium alloy nanoparticles as a superior catalyst for the hydrogenation of alkenes and alkynes under ambient conditions". . p. 28538 - 28542. Retrieved 2016.
• 6、 Shenglof, Margarita,Gelman, Dmitri,Molander, Gary A.,Blum, Jochanan. "Lanthanide assisted cross-coupling of aryl bromides with triethylaluminum". . p. 8593 - 8595. Retrieved 2003.
• 7、 Blau,Willard. "". . p. 3330. Retrieved 1953.
• 8、 Gole, Bappaditya,Sanyal, Udishnu,Banerjee, Rahul,Mukherjee, Partha Sarathi. "High Loading of Pd Nanoparticles by Interior Functionalization of MOFs for Heterogeneous Catalysis". . p. 2345 - 2354. Retrieved 2016.
• 9、 Mitsudome, Takato,Takahashi, Yusuke,Ichikawa, Satoshi,Mizugaki, Tomoo,Jitsukawa, Koichiro,Kaneda, Kiyotomi. "Metal-ligand core-shell nanocomposite catalysts for the selective semihydrogenation of alkynes". . p. 1481 - 1485. Retrieved 2013.
• 10、 Cao, Dawei,Zeng, Huiying,Li, Chao-Jun. "Formal Cross-Coupling of Diaryl Ethers with Ammonia by Dual C(Ar)-O Bond Cleavages". . p. 8873 - 8878. Retrieved 2018.