BENZO(a)PYREN-6-OL, ACETATE

Base Information

• Chemical Name: BENZO(a)PYREN-6-OL, ACETATE
• CAS No.: 53555-67-2
• Molecular Formula: C22H14O2
• Molecular Weight: 310.3454
• NSC Number: 31001
• UNII: W21JA737FO
• DSSTox Substance ID: DTXSID80201775
• Nikkaji Number: J87.915K
• Wikidata: Q83074994
• Mol file: 53555-67-2.mol

Synonyms:6-Acetoxybenzo(a)pyrene;6-Acetoxy-benzo(a)pyrene;Benzo(a)pyrene-6-yl acetate;BENZO(a)PYREN-6-OL, ACETATE;53555-67-2;CCRIS 731;6-Acetoxybenzo[a]pyrene;NSC 31001;BRN 2058877;Benzo[a]pyren-6-ol, acetate;W21JA737FO;NSC-31001;NSC31001;6-benzo[a]pyrenyl acetate;UNII-W21JA737FO;Benzo[a]pyrene-6-yl=acetate;SCHEMBL3342046;DTXSID80201775;ACETOXYBENZO(A)PYRENE, 6-;AKOS024341223;BENZO(A)PYREN-6-OL, 6-ACETATE;LS-40107;AR-L27 6-BENZO(A)PYRENYL ACETATE

Chemical Property of BENZO(a)PYREN-6-OL, ACETATE

Chemical Property:

• Vapor Pressure: 2.85E-11mmHg at 25°C
• Boiling Point: 528.9°C at 760 mmHg
• Flash Point: 159.7°C
• Density: 1.327g/cm³
• XLogP3: 6
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 310.099379685
• Heavy Atom Count: 24
• Complexity: 500

Purity/Quality:

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

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(=O)OC1=C2C=CC3=CC=CC4=C3C2=C(C=C4)C5=CC=CC=C51

Technology Process of BENZO(a)PYREN-6-OL, ACETATE

There total 23 articles about BENZO(a)PYREN-6-OL, ACETATE 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: 90.0%

benzopyrene (50-32-8,42299-33-2,34505-58-3) → benzo[a]pyrene-6,12-dione (3067-12-7,64133-80-8) + benzopyren-6-yl acetate (53555-67-2) + benzo[a]pyrene-1,6-quinone (3067-13-8) + benzo[a]pyrene-3,6-dione (3067-14-9)

Guidance literature:

With manganese triacetate; In acetic acid; at 40 ℃; for 0.5h; Title compound not separated from byproducts;

DOI:10.1021/jo00276a013

Reference yield: 90.0%

benzopyrene (50-32-8,42299-33-2,34505-58-3) + Mangantriacetat → benzo[a]pyrene-6,12-dione (3067-12-7,64133-80-8) + benzopyren-6-yl acetate (53555-67-2) + benzo[a]pyrene-1,6-quinone (3067-13-8) + benzo[a]pyrene-3,6-dione (3067-14-9)

Guidance literature:

In acetic acid; at 40 ℃; for 0.166667h; Product distribution; Mechanism; other 6-, 1,6-, and 3,6-substituted benzopyrenes;

DOI:10.1021/jo00276a013

Reference yield: 70.0%

6-nitrobenzo(a)pyrene (63041-90-7) + acetic anhydride (108-24-7) → benzopyren-6-yl acetate (53555-67-2)

Guidance literature:

6-nitrobenzo(a)pyrene; With perhydrodibenzo-18-crown-6; In N,N-dimethyl-formamide; at 20 ℃; for 1h;

acetic anhydride; With pyridine;

DOI:10.1021/tx00043a003

upstream raw materials:

benzopyrene

lead(IV) tetraacetate

acetic acid

benzene

Downstream raw materials:

6-hydroxybenzopyrene

5-methoxybenzopyrene

acetic acid-(1-nitro-benzo[def]chrysen-6-yl ester)

Refernces

• 1、 Stack,Cremonesi,Hanson,Rogan,Cavalieri. "Radical cations of benzo[a]pyrene and 6-substituted derivatives: Reaction with nucleophiles and DNA". . p. 755 - 760. Retrieved 2007/10/03.
• 2、 Cremonesi, Paolo,Stack, Douglas E.,Rogan, Eleanor G.,Cavalieri, Ercole L.. "Radical Cations of Benzopyrene and 6-Substituted Derivatives: Synthesis and Reaction with Nucleophiles". . p. 7683 - 7687. Retrieved 2007/10/02.