Bullvalene

Base Information

• Chemical Name: Bullvalene
• CAS No.: 1005-51-2
• Molecular Formula: C10H10
• Molecular Weight: 130.189
• Hs Code.: 2902199090
• NSC Number: 120527
• UNII: ZQZ1X09E2B
• DSSTox Substance ID: DTXSID80143348
• Nikkaji Number: J12.498B
• Wikipedia: Bullvalene
• Wikidata: Q420213
• Mol file: 1005-51-2.mol

Synonyms:bullvalene;tricyclo(3.3.2.02,8)deca-3,6,9-triene

Chemical Property of Bullvalene

Chemical Property:

• Vapor Pressure: 0.267mmHg at 25°C
• Melting Point: 96°
• Refractive Index: 1.5061 (estimate)
• Boiling Point: 211.3°C at 760 mmHg
• Flash Point: 55.8°C
• PSA: 0.00000
• Density: 1.091g/cm³
• LogP: 2.16060
• XLogP3: 2.3
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 0
• Exact Mass: 130.078250319
• Heavy Atom Count: 10
• Complexity: 196

Purity/Quality:

98%,99%, ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC2C3C2C=CC1C=C3
• Use Description: Tricyclo[3.3.2.02,?]deca-3,6,9-triene, also known as norcaradiene, has multifaceted applications in various fields. In organic chemistry, it serves as a valuable synthetic intermediate, enabling the creation of complex organic molecules due to its unique reactivity. Medicinal chemists often use norcaradiene as a starting point to develop new drugs and pharmaceuticals. In the field of materials science, its highly strained and reactive structure makes it a promising candidate for the design of novel materials with specific electronic or optical properties. Furthermore, in the realm of theoretical chemistry and computational modeling, norcaradiene's molecular structure is of great interest for studying chemical bonding and reaction mechanisms. Overall, tricyclo[3.3.2.02,?]deca-3,6,9-triene plays a pivotal role in advancing research and innovation in chemistry, materials science, and pharmaceutical development.

Technology Process of Bullvalene

There total 6 articles about Bullvalene 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: 85.0%

2,3-Diazatricyclo<5.3.2.04,10>dodeca-2,5,8,11-tetraen (75891-04-2) → bicyclo<4.2.2>deca-2,4,6,9-tetraene (15677-13-1) + Bullvalen (1005-51-2)

Guidance literature:

In chloroform-d1; for 1h; Product distribution; Rate constant; Heating; half-life time t1/2=31 min, further photolysis, other times and solvents;

Reference yield:

(bullvalen)Cr(CO)4 (33220-95-0) → (benzene)tricarbonylchromium (697302-50-4,697302-51-5,12082-08-5,697302-53-7) + bullvalene (1005-51-2)

Guidance literature:

In benzene; at 30°C;;

Reference yield:

(bullvalen)Cr(CO)4 (33220-95-0) → bullvalene (1005-51-2) + chromium(0) hexacarbonyl (199620-14-9,13007-92-6)

Guidance literature:

With carbon monoxide;

upstream raw materials:

(4ar,8at)-4a,8a-dihydro-naphthalene

C₂₅H₂₂N₂

(bullvalen)Cr(CO)4

2,3-Diazatricyclo<5.3.2.0^4,10>dodeca-2,5,8,11-tetraen

Downstream raw materials:

3-phenyl-3a,4,6a,7,7a,7b-hexahydro-4,7-etheno-cyclopropa[3,4]cyclohepta[1,2-d]isoxazole

Tricyclo<5.3.2.0^4,8>dodeca-2,5,9,11-tetraen

9-Benzylidentricyclo<3.3.1.0^2,8>nona-3,6-dien

2,3-Diazatricyclo<5.3.2.0^4,10>dodeca-5,8,11-trien-2-carbonsaeure-N-phenylamid

Refernces

• 1、 Joesel, Rainer,Schroeder, Gerhard. "N-Phenyltriazolinedione Adducts of Bicyclodecatetraene and Tricyclo2,8>decatriene(Bullvalene)". . p. 1428 - 1437. Retrieved 2007/10/02.