3-Acetylphenanthrene

Base Information

• Chemical Name: 3-Acetylphenanthrene
• CAS No.: 2039-76-1
• Molecular Formula: C16H12O
• Molecular Weight: 220.271
• Hs Code.: 2914399090
• European Community (EC) Number: 218-020-5
• NSC Number: 3192
• DSSTox Substance ID: DTXSID9049243
• Nikkaji Number: J80.366I
• Wikidata: Q63409079
• ChEMBL ID: CHEMBL3186759
• Mol file: 2039-76-1.mol

Synonyms:3-Acetylphenanthrene;2039-76-1;1-(phenanthren-3-yl)ethanone;1-phenanthren-3-ylethanone;Ethanone, 1-(3-phenanthrenyl)-;Methyl 3-phenanthryl ketone;Ketone, methyl 3-phenanthryl;1-(phenanthren-3-yl)ethan-1-one;DTXSID9049243;EINECS 218-020-5;1-(3-Phenanthryl)ethanone;SCHEMBL50671;1-(3-Phenanthryl)ethanone #;CHEMBL3186759;DTXCID1029099;Ethanone,1-(3-phenanthrenyl)-;JKVNPRNAHRHQDD-UHFFFAOYSA-;NSC3192;NSC 3192;NSC-3192;Tox21_202956;MFCD00001169;STK366110;AKOS004908916;FD10623;NCGC00260502-01;AC-22757;CAS-2039-76-1;3-Acetylphenanthrene, technical grade, 90%;CS-0155079;FT-0614888;J-013276;Q63409079

Chemical Property of 3-Acetylphenanthrene

Chemical Property:

• Vapor Pressure: 8.47E-07mmHg at 25°C
• Melting Point: 67-71 °C(lit.)
• Refractive Index: 1.685
• Boiling Point: 405.9 °C at 760 mmHg
• Flash Point: 180.7 °C
• PSA: 17.07000
• Density: 1.164 g/cm³
• LogP: 4.19560
• Storage Temp.: Sealed in dry,Room Temperature
• Solubility.: Chloroform (Slightly), Methanol (Slightly)
• XLogP3: 4.1
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 1
• Exact Mass: 220.088815002
• Heavy Atom Count: 17
• Complexity: 296

Purity/Quality:

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

3-?Acetylphenanthrene ^*data from reagent suppliers

Safty Information:

• Safety Statements: S22:Do not inhale dust.; S24/25:Avoid contact with skin and eyes.

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: CC(=O)C1=CC2=C(C=CC3=CC=CC=C32)C=C1
• Uses: 3-?Acetylphenanthrene is a derivative of Phenanthrene (P294800), which is a polyaromatic hydrocarbon, often viewed as a environmental pollutant.

Technology Process of 3-Acetylphenanthrene

There total 14 articles about 3-Acetylphenanthrene 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: 73.0%

6-Acetyl-2,3,4,4a,10,10a-hexahydro-1H-phenanthren-9-one → 1-(phenanthren-3-yl)ethanone (2039-76-1)

Guidance literature:

palladium on activated charcoal; at 300 ℃; for 4.5h;

Reference yield: 43.0%

4-acetylstilbene (3112-03-6) → 1-(phenanthren-3-yl)ethanone (2039-76-1)

Guidance literature:

With potassium iodide; In cyclohexane; for 3.75h; Irradiation;

DOI:10.1021/acs.joc.6b01450

Reference yield: 30.0%

1-(5-bromo-2-iodophenyl)ethanone (1261648-81-0) → 1-(phenanthren-3-yl)ethanone (2039-76-1)

Guidance literature:

With 1,3-bis-(diphenylphosphino)propane; potassium carbonate; palladium dichloride; In N,N-dimethyl-formamide; at 150 ℃; for 3h; Inert atmosphere; Sealed tube;

DOI:10.1039/c4ra02055c

upstream raw materials:

phenanthrene

acetic anhydride

acetyl chloride

hydrogen fluoride

Downstream raw materials:

2',6'-Dichloro-2-phenanthrylchalcon

phenanthrenequinone-3-carboxylic acid

3-(4-nitro-phenyl)-1-[3]phenanthryl-propenone

(Z)-3-(2-Nitro-phenyl)-1-phenanthren-3-yl-propenone

Refernces

• 1、 Matsushima, Tomoya,Kobayashi, Sayaka,Watanabe, Soichiro. "Air-Driven Potassium Iodide-Mediated Oxidative Photocyclization of Stilbene Derivatives". . p. 7799 - 7806. Retrieved 2016/09/09.
• 2、 Barbasiewicz, Michal,Szadkowska, Anna,Makal, Anna,Jarzembska, Katarzyna,Wozniak, Krzysztof,Grela, Karol. "Is the Hoveyda-Grubbs complex a vinylogous fischer-type carbene? Aromaticity-controlled activity of ruthenium metathesis catalysts". supporting information; experimental part. p. 9330 - 9337. Retrieved 2009/10/01.