Benzo(a)pyrene-7,8-diol

Base Information

• Chemical Name: Benzo(a)pyrene-7,8-diol
• CAS No.: 57303-99-8
• Molecular Formula: C₂₀H₁₂O₂
• Molecular Weight: 284.314
• UNII: RC3CT9PL2W
• DSSTox Substance ID: DTXSID50205927
• Nikkaji Number: J227.612G
• Wikidata: Q83079667
• ChEMBL ID: CHEMBL7790
• Mol file: 57303-99-8.mol

Synonyms:Benzo(a)pyrene-7,8-diol;Benzo[a]pyrene-7,8-diol;57303-99-8;7,8-Dihydroxybenzo(a)pyrene;7,8-Dihydroxybenzo[a]pyrene;CHEMBL7790;Benzo[def]chrysene-7,8-diol;RC3CT9PL2W;SCHEMBL6576411;DTXSID50205927;BDBM50474728;LS-39994

Chemical Property of Benzo(a)pyrene-7,8-diol

Chemical Property:

• Vapor Pressure: 1.07E-13mmHg at 25°C
• Boiling Point: 572.3°Cat760mmHg
• PKA: 9.23±0.30(Predicted)
• Flash Point: 279.3°C
• PSA: 40.46000
• Density: 1.473g/cm³
• LogP: 5.14840
• XLogP3: 5.6
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 284.083729621
• Heavy Atom Count: 22
• Complexity: 435

Purity/Quality:

> 95% ^*data from raw suppliers

Benzo[a]pyrene-7,8-diol ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Chemical Classes: Other Classes -> Polycyclic Aromatic Hydrocarbons
• Canonical SMILES: C1=CC2=C3C(=C1)C=CC4=C3C(=CC5=C4C=CC(=C5O)O)C=C2
• Uses: Benzo[a]pyrene-7,8-diol is a toxic and carcinogenic metabolite of Benzopyrene (B205800).

Technology Process of Benzo(a)pyrene-7,8-diol

There total 19 articles about Benzo(a)pyrene-7,8-diol 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) → benzo[a]pyren-7,8-dione (65199-11-3) + 7,8-Dihydroxybenzo[a]pyrene (57303-99-8) + 9,10-Dihydroxybenzo[a]pyrene + 4,5-dihydroxybenzo[a]pyrene (57304-00-4)

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) → 7,8-Dihydroxybenzo[a]pyrene (57303-99-8)

Guidance literature:

With multiwalled carbon nanotube modified glassy carbon electrode; In aq. phosphate buffer; ethanol; for 0.0833333h; pH=7; Electrochemical reaction;

DOI:10.1016/j.electacta.2020.136367

Reference yield:

benzo[a]pyren-7,8-dione (65199-11-3) → 7,8-Dihydroxybenzo[a]pyrene (57303-99-8)

Guidance literature:

With sodium tetrahydroborate; In N,N-dimethyl-formamide; for 0.5h;

DOI:10.1021/jo030348n

upstream raw materials:

benzopyrene

benzo[a]pyren-7,8-dione

7-hydroxy benzopyrene

3-methoxybenzopyrene