1-Chloropyrene

Base Information

• Chemical Name: 1-Chloropyrene
• CAS No.: 34244-14-9
• Molecular Formula: C16H9 Cl
• Molecular Weight: 236.7
• Hs Code.: 2903999090
• NSC Number: 33062
• UNII: ECZ7RUY70M
• DSSTox Substance ID: DTXSID70187817
• Nikkaji Number: J66.503G
• Wikidata: Q72458284
• Mol file: 34244-14-9.mol

Synonyms:1-chloropyrene

Chemical Property of 1-Chloropyrene

Chemical Property:

• Vapor Pressure: 2.34E-06mmHg at 25°C
• Melting Point: 117-119ºC
• Refractive Index: 1.6281 (estimate)
• Boiling Point: 403.6°C at 760 mmHg
• Flash Point: 197.2°C
• PSA: 0.00000
• Density: 1.36g/cm³
• LogP: 5.23740
• Storage Temp.: -20°C Freezer
• Solubility.: Acetone (Slightly), Methanol (Slightly, Heated)
• XLogP3: 5.6
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 0
• Exact Mass: 236.0392780
• Heavy Atom Count: 17
• Complexity: 300

Purity/Quality:

99% ^*data from raw suppliers

1-Chloropyrene(~80%) ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC2=C3C(=C1)C=CC4=C(C=CC(=C43)C=C2)Cl
• Uses: 1-Chloropyrene is a pollutant and is part of the chlorinated polycyclic aromatic hydrocarbons that is an emerging class of environmental contaminants.

Technology Process of 1-Chloropyrene

There total 7 articles about 1-Chloropyrene 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: 83.0%

pyrene (129-00-0) → 1-chloropyrene (34244-14-9)

Guidance literature:

With hydrogenchloride; (4s,6s)-2,4,5,6-tetra(9H-carbazol-9-yl)isophthalonitrile; hydrogen bromide; oxygen; In water; acetonitrile; at 25 ℃; for 2.5h; regioselective reaction; Irradiation;

DOI:10.1002/ejoc.201900411

Reference yield:

pyren-1-ylcarbonyl chloride (16331-58-1) → 1-chloropyrene (34244-14-9)

Guidance literature:

With RhCl(PPh₃)3; at 250 ℃;

DOI:10.1021/ja00986a017

Reference yield:

pyrene (129-00-0) → 1-chloropyrene (34244-14-9) + 1,8-dichloropyrene (89315-22-0) + 1,3,6-trichloropyrene (33070-25-6) + 1,6-dichloropyrene (89315-21-9)

Guidance literature:

With sodium hypochlorite; In methanol; at 20 ℃; for 12h;

DOI:10.1021/es062005n

upstream raw materials:

pyrene

pyren-1-ylcarbonyl chloride

tetrachloromethane

sulfuryl dichloride

Downstream raw materials:

1-aminopyrene

1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrene

1,6-diphenylpyrene

1,3,6,8-tetraphenylpyrene

Refernces

• 1、 Düsel, Simon Josef Siegfried,K?nig, Burkhard. "Oxidative Photochlorination of Electron-Rich Arenes via in situ Bromination". supporting information. p. 1491 - 1495. Retrieved 2019/04/30.
• 2、 Ohura, Takeshi,Amagai, Takashi,Makino, Masakazu. "Behavior and prediction of photochemical degradation of chlorinated polycyclic aromatic hydrocarbons in cyclohexane". . p. 2110 - 2117. Retrieved 2008/09/19.