Benzo[b]fluoranthene

Base Information

• Chemical Name: Benzo[b]fluoranthene
• CAS No.: 205-99-2
• Molecular Formula: C20H12
• Molecular Weight: 252.315
• Hs Code.: 2902909090
• European Community (EC) Number: 205-911-9
• ICSC Number: 0720
• NSC Number: 89265
• UN Number: 2811,3077
• UNII: FJO154KG1X
• DSSTox Substance ID: DTXSID0023907
• Nikkaji Number: J9.273H
• Wikipedia: Benz(e)acephenanthrylene
• Wikidata: Q2380192
• NCI Thesaurus Code: C29810
• Metabolomics Workbench ID: 54990
• ChEMBL ID: CHEMBL1337502
• Mol file: 205-99-2.mol

Synonyms:benzo(b)fluoranthene

Chemical Property of Benzo[b]fluoranthene

Chemical Property:

• Appearance/Colour: off-white to tan powder
• Vapor Pressure: 1.81E-08mmHg at 25°C
• Melting Point: 163-165 °C(lit.)
• Refractive Index: 1.8390 (estimate)
• Boiling Point: 357
• PKA: >15 (Christensen et al., 1975)
• Flash Point: -18°C
• PSA: 0.00000
• Density: 1.286g/cm3
• LogP: 5.64040
• Storage Temp.: APPROX 4°C
• Solubility.: Soluble in most solvents (U.S. EPA, 1985)
• Water Solubility.: 0.00000012 g/100 mL
• XLogP3: 6.4
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 0
• Exact Mass: 252.093900383
• Heavy Atom Count: 20
• Complexity: 372
• Transport DOT Label: Poison

Purity/Quality:

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

Benz[e]acephenanthrylene ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Confirmed carcinogen.
• Hazard Codes: T,N,Xn,F,Xi
• Statements: 45-50/53-67-65-38-11-36-39/23/24/25-23/24/25-66-52/53-20
• Safety Statements: 53-45-60-61-62-26-16-9-36/37-7-33-25

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Chemical Classes: Other Classes -> Polycyclic Aromatic Hydrocarbons
• Canonical SMILES: C1=CC=C2C3=C4C(=CC=C3)C5=CC=CC=C5C4=CC2=C1
• Inhalation Risk: Evaporation at 20 °C is negligible; a harmful concentration of airborne particles can, however, be reached quickly.
• Effects of Long Term Exposure: This substance is possibly carcinogenic to humans. May cause genetic damage in humans.
• Physical properties: Colorless to pale yellow to yellow-orange needles or crystals from benzene, toluene, ethylbenzene or acetic acid.
• Uses: Benz[e]acephenanthrylene is a polycyclic aromatic hydrocarbon that was detected in significant levels in airborne polluants, auto exhaust and tobacco and marijuana smoke.

Technology Process of Benzo[b]fluoranthene

There total 83 articles about Benzo[b]fluoranthene 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: 97.0%

(4aα,8bα,9β,13bβ)-8b,9-dihydro-9,13b-epoxy-13bH-benzo<3,4>cyclobuta<1,2-k>phenanthrene → benzo[e]acephenanthrylene (205-99-2)

Guidance literature:

With boron trifluoride diethyl etherate; In dichloromethane; for 0.0833333h; Heating;

Reference yield: 92.0%

7b,8-dihydro benzo[b]fluoranthene → benzo[e]acephenanthrylene (205-99-2)

Guidance literature:

With 2,3-dicyano-5,6-dichloro-p-benzoquinone; In dichloromethane; at 20 ℃; for 0.5h; Inert atmosphere;

DOI:10.1002/chem.201804044

Reference yield: 85.0%

2-(phenanthren-9-yl)phenyl trifluoromethanesulfonate (146746-36-3) → benzo[e]acephenanthrylene (205-99-2)

Guidance literature:

With 1,8-diazabicyclo[5.4.0]undec-7-ene; lithium chloride; bis(triphenylphosphine)palladium(II)-chloride; In N,N-dimethyl-formamide; at 140 ℃; for 10h;

DOI:10.1021/jo00058a023

upstream raw materials:

9,10,11,12-tetrahydro-benz[e]acephenanthrylene

9-(2-chlorobenzylidene)-9H-fluorene

9-(2-chlorobenzyl)-9H-fluorene

2,3-benzofluorene

Downstream raw materials:

1-(2-Hydroxymethyl-phenyl)-9H-fluorene-2,9-diol

2-(9-Oxo-9H-fluoren-1-yl)-benzaldehyde

2-(9-oxo-fluoren-1-yl)-benzoic acid

Refernces

• 1、 -. "benzo(b)fluoranthene compounds and organic light emitting diode comprising the same". . . Retrieved 2019/07/24.
• 2、 Choi, Yeojin,Chatterjee, Tanmay,Kim, Jun,Kim, Jun Soo,Cho, Eun Jin. "Synthesis of cyclopenta-fused polycyclic aromatic hydrocarbons utilizing aryl-substituted anilines". . p. 6804 - 6810. Retrieved 2016/07/23.