Nitrocyclobutane

Base Information

• Chemical Name: Nitrocyclobutane
• CAS No.: 2625-41-4
• Molecular Formula: C4H7NO2
• Molecular Weight: 101.105
• Hs Code.: 2904209090
• European Community (EC) Number: 852-698-9
• DSSTox Substance ID: DTXSID70547159
• Nikkaji Number: J2.945.472H
• Wikidata: Q72494601
• Mol file: 2625-41-4.mol

Synonyms:nitrocyclobutane;2625-41-4;nitro cyclobutane;Cyclobutane, nitro-;MFCD12963566;nitro-cyclobutane;SCHEMBL264006;DTXSID70547159;AMY18168;AKOS006333846;AS-31635;SY013426;A5219;CS-0309116;EN300-1587673

Chemical Property of Nitrocyclobutane

Chemical Property:

• Vapor Pressure: 2.54mmHg at 25°C
• Refractive Index: 1.463
• Boiling Point: 159.1 °C at 760 mmHg
• PKA: 8.46±0.20(Predicted)
• Flash Point: 61.7 °C
• PSA: 45.82000
• Density: 1.13 g/cm³
• LogP: 1.33880
• XLogP3: 0.9
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 101.047678466
• Heavy Atom Count: 7
• Complexity: 82.2

Purity/Quality:

99% ^*data from raw suppliers

Nitrocyclobutane ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1CC(C1)[N+](=O)[O-]

Technology Process of Nitrocyclobutane

There total 3 articles about Nitrocyclobutane 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: 25.0%

cyclobutanone oxime (2972-05-6) → nitrocyclobutane (2625-41-4)

Guidance literature:

With dihydrogen peroxide; sodium hydrogencarbonate; urea; trifluoroacetic anhydride; In water; acetonitrile; at 85 ℃; for 3h;

DOI:10.1021/jacs.1c05212

Reference yield:

Bromocyclobutane (4399-47-7) → nitrocyclobutane (2625-41-4)

Guidance literature:

With 3,5-dihydroxyphenol; urea; sodium nitrite; In dimethyl sulfoxide; at 50 ℃; for 16h;

Reference yield:

1-bromo-1-nitrocyclobutane (51175-81-6) → nitrocyclobutane (2625-41-4)

Guidance literature:

With methanol; sodium borate;

DOI:10.1021/ja01112a049

upstream raw materials:

cyclobutanone oxime

1-bromo-1-nitrocyclobutane

Bromocyclobutane

Downstream raw materials:

cyclobutylamine

cyclobutanone

1-nitro-1-(p-trifluoromethylphenylthio)cyclobutane

1-(p-chlorophenylthio)-1-nitrocyclobutane

Refernces

• 1、 -. "INHIBITORS OF NOROVIRUS AND CORONAVIRUS REPLICATION". Paragraph 002054-002056. . Retrieved 2021/10/15.