Benzo[a]pyrene-4,5-dione

Base Information

• Chemical Name: Benzo[a]pyrene-4,5-dione
• CAS No.: 42286-46-4
• Molecular Formula: C₂₀H₁₀O₂
• Molecular Weight: 282.298
• Hs Code.: 2914399090
• DSSTox Substance ID: DTXSID10195118
• Nikkaji Number: J875.362H
• Wikidata: Q83067986
• Mol file: 42286-46-4.mol

Synonyms:benzo[a]pyrene-4,5-dione;42286-46-4;BENZO(A)PYRENE-4,5-DIONE;Benzo(a)pyrene-4,5-quinone;CCRIS 2131;Benzo(a)pyrene 4,5-dione;BRN 1983029;benzo[a]pyrene-4,5-quinone;4-07-00-02683 (Beilstein Handbook Reference);BENZO[A]PYRENE 4,5-DIONE;DTXSID10195118;Benzo[a]pyrene-4,5(4H,5H)-dione;AKOS015905834;LS-40012;pentacyclo[10.6.2.0?,?.0?,??.0??,??]icosa-1(18),2(7),3,5,8,12,14,16,19-nonaene-10,11-dione

Chemical Property of Benzo[a]pyrene-4,5-dione

Chemical Property:

• Vapor Pressure: 2.37E-12mmHg at 25°C
• Boiling Point: 554.9°Cat760mmHg
• Flash Point: 245.3°C
• PSA: 34.14000
• Density: 1.439g/cm³
• LogP: 3.89540
• XLogP3: 4.7
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 282.068079557
• Heavy Atom Count: 22
• Complexity: 510

Purity/Quality:

Benzo[a]pyrene-4,5-quinone ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC=C2C3=C4C(=CC2=C1)C(=O)C(=O)C5=CC=CC(=C54)C=C3

Technology Process of Benzo[a]pyrene-4,5-dione

There total 3 articles about Benzo[a]pyrene-4,5-dione 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:

benzopyrene (50-32-8,42299-33-2,34505-58-3) → 9-Hydroxybenzo[a]pyrene (17573-21-6) + benzo<α>pyrene-4,5-dione (42286-46-4) + 3-hydroxybenzo[a]pyrene (13345-21-6)

Guidance literature:

With HepG₂ cells; tris hydrochloride; dimethyl sulfoxide; magnesium chloride; In water; for 72h; Further Variations:; Reagents; Product distribution;

DOI:10.1271/bbb.65.2205

Reference yield:

benzopyrene (50-32-8,42299-33-2,34505-58-3) → benzo<α>pyrene-4,5-dione (42286-46-4)

Guidance literature:

With dichloromethane; ozone;

DOI:10.1021/ja01483a027

Reference yield:

→ benzo<α>pyrene-4,5-dione (42286-46-4)

Guidance literature:

entspr. Dihydrodiol;

DOI:10.1021/je60058a021

upstream raw materials:

benzopyrene

Downstream raw materials:

4,5-dihydrobenzopyrene-4,5-trans-(e,e)-diol

4,5-Dimethyl-4,5-dihydro-benzo[def]chrysene-4,5-diol

Refernces