benz(j)aceanthrylene

Base Information

• Chemical Name: benz(j)aceanthrylene
• CAS No.: 202-33-5
• Molecular Formula: C20H12
• Molecular Weight: 252.315
• Hs Code.: 2902909090
• UNII: 844QXH8PK1
• DSSTox Substance ID: DTXSID30174041
• Nikkaji Number: J329.947C
• Wikidata: Q27155860
• ChEMBL ID: CHEMBL153437
• Mol file: 202-33-5.mol

Synonyms:Benz[7,8]aceanthrylene;Cholanthrylene;Naphth[2,1-d]acenaphthylene;

Chemical Property of benz(j)aceanthrylene

Chemical Property:

• Vapor Pressure: 1.39E-09mmHg at 25°C
• Melting Point: 170-171 °C(Solv: hexane (110-54-3))
• Refractive Index: 1.839
• Boiling Point: 498.5 °C at 760 mmHg
• Flash Point: 247.1 °C
• PSA: 0.00000
• Density: 1.284 g/cm³
• LogP: 5.63000
• XLogP3: 6.2
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 0
• Exact Mass: 252.093900383
• Heavy Atom Count: 20
• Complexity: 408

Purity/Quality:

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

Benz[j]aceanthrylene and Benz[e]aceanthrylene (70:30 Mixture) ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC=C2C(=C1)C=CC3=C2C=C4C=CC=C5C4=C3C=C5

Technology Process of benz(j)aceanthrylene

There total 12 articles about benz(j)aceanthrylene 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: 62.0%

1-Hydroxy-1,2-dihydrobenzaceanthrylene (85319-68-2) → Benzaceanthrylene (202-33-5)

Guidance literature:

With toluene-4-sulfonic acid; In benzene; for 0.75h; Heating;

DOI:10.1021/jo00158a012

Reference yield:

1,2-Dihydro-benzo[j]aceanthrylen-2-ol (88262-30-0) → Benzaceanthrylene (202-33-5)

Guidance literature:

With aluminum oxide; In benzene; for 0.75h; Heating;

DOI:10.1021/jo00158a012

Reference yield:

8-Oxo-8,9,10,11-tetrahydrobenzanthracene (5472-20-8) → Benzaceanthrylene (202-33-5)

Guidance literature:

Multi-step reaction with 6 steps

1: 83 percent / zinc dust, iodine / benzene; diethyl ether / 1.) 15 min, reflux, 2.) 2h, reflux

2: 1.) p-TsOH, 2.) 2,3-dichloro-5,6-dicyanobenzoquinone (DDQ) / 1.) benzene, reflux, 2h, 2.) reflux, 4h

3: 88 percent / aq. KOH / methanol / 1 h / Heating

4: 88 percent / anhydrous HF / 15 h / Ambient temperature

5: 95 percent / Sodium borohydride / dimethylformamide / 6 h / Ambient temperature

6: 62 percent / p-TsOH / benzene / 0.75 h / Heating

With potassium hydroxide; sodium tetrahydroborate; hydrogen fluoride; iodine; toluene-4-sulfonic acid; 2,3-dicyano-5,6-dichloro-p-benzoquinone; zinc; In methanol; diethyl ether; N,N-dimethyl-formamide; benzene;

DOI:10.1021/jo00158a012

upstream raw materials:

1-Hydroxy-1,2-dihydrobenzaceanthrylene

1,2-Dihydro-benzo[j]aceanthrylen-2-ol

8-Oxo-8,9,10,11-tetrahydrobenzanthracene

NSC-92828