Unii-V2wdi94M5S

Base Information

• Chemical Name: Unii-V2wdi94M5S
• CAS No.: 1488-25-1
• Molecular Formula: C6H6 O
• Molecular Weight: 94.113
• Hs Code.: 2932999099
• UNII: V2WDI94M5S
• Nikkaji Number: J346.061D
• Wikidata: Q27896514
• Mol file: 1488-25-1.mol

Synonyms:benzene oxide;benzene oxide, conjugate acid

Chemical Property of Unii-V2wdi94M5S

Chemical Property:

• Vapor Pressure: 7.17mmHg at 25°C
• Refractive Index: 1.4992 (estimate)
• Boiling Point: 141.9°C at 760 mmHg
• Flash Point: 29.3°C
• PSA: 12.53000
• Density: 1.136g/cm³
• LogP: 0.87980
• XLogP3: 0.9
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 0
• Exact Mass: 94.041864811
• Heavy Atom Count: 7
• Complexity: 119

Purity/Quality:

99% ^*data from raw suppliers

BENZENE OXIDE 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: C1=CC2C(O2)C=C1
• Isomeric SMILES: C1=C[C@@H]2[C@@H](O2)C=C1

Technology Process of Unii-V2wdi94M5S

There total 14 articles about Unii-V2wdi94M5S 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: 87.0%

→ benzene oxide (1488-25-1) + trans-6-Azido-5-hydroxy-1,3-cyclohexadien

Guidance literature:

With azide^(1-);

DOI:10.1021/ja00296a027

Reference yield:

benzene (71-43-2,26181-88-4,54682-86-9,13967-78-7,174973-66-1) → benzene oxide (1488-25-1) + 1,3-cyclohexadiene monoxide (24599-57-3) + butadienylketene + phenol (108-95-2,27073-41-2)

Guidance literature:

With ozone; In solid matrix; at -261.15 ℃; Mechanism; Irradiation;

DOI:10.1021/ja984380o

Reference yield:

3,4-dibromo-7-oxabicyclo[4.1.0]heptane (58774-33-7) → benzene oxide (1488-25-1) + oxepin (291-70-3)

Guidance literature:

With potassium tert-butylate; In diethyl ether; at 0 - 20 ℃; for 1.5h; Overall yield = 76 percent; Overall yield = 3.4 mmol;

DOI:10.1002/anie.202010452

upstream raw materials:

3-Oxatetracyclo<3.2.0.0^2,7.0^4,6>heptan

(4RS,5RS)-1,2-epoxy-4,5-dibromocyclohexane

benzene

3,4-dibromo-7-oxabicyclo[4.1.0]heptane

Downstream raw materials:

(1R,6R)-6-Hydrazino-cyclohexa-2,4-dienol

4-nitro-phenol

2-hydroxynitrobenzene

(1R,6R)-6-Butylamino-cyclohexa-2,4-dienol

Refernces

• 1、 Prado Merini, Melania,Sander, Wolfram,Schleif, Tim. "The Mystery of the Benzene-Oxide/Oxepin Equilibrium—Heavy-Atom Tunneling Reversed by Solvent Interactions". supporting information. p. 20318 - 20322. Retrieved 2020/10/02.
• 2、 Berndt, Torsten,Boege, Olaf. "Reaction of O(3P) atoms with benzene". . p. 391 - 403. Retrieved 2007/10/03.