Chrysene

Base Information

• Chemical Name: Chrysene
• CAS No.: 218-01-9
• Deprecated CAS: 27274-05-1
• Molecular Formula: C18H12
• Molecular Weight: 228.293
• Hs Code.: 2902909090
• European Community (EC) Number: 205-923-4
• ICSC Number: 1672
• NSC Number: 6175
• UN Number: 3077
• UNII: 084HCM49PT
• DSSTox Substance ID: DTXSID0022432
• Nikkaji Number: J9.274F
• Wikipedia: Chrysene
• Wikidata: Q415465
• NCI Thesaurus Code: C373
• Metabolomics Workbench ID: 52567
• ChEMBL ID: CHEMBL85685
• Mol file: 218-01-9.mol

Synonyms:chrysene

Chemical Property of Chrysene

Chemical Property:

• Appearance/Colour: crystalline powder
• Vapor Pressure: 8.5E-08mmHg at 25°C
• Melting Point: 252-254 °C(lit.)
• Refractive Index: 1.771
• Boiling Point: 447.998 °C at 760 mmHg
• Flash Point: 209.141 °C
• PSA: 0.00000
• Density: 1.19 g/cm³
• LogP: 5.14620
• Water Solubility.: insoluble
• XLogP3: 5.7
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 0
• Exact Mass: 228.093900383
• Heavy Atom Count: 18
• Complexity: 264
• Transport DOT Label: Class 9

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s): T, N, Xn, F
• Hazard Codes: T:Toxic;;
• Statements: R45:; R50/53:; R68:
• Safety Statements: S45:; S53:; S60:; S61:

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Chemical Classes: Other Classes -> Polycyclic Aromatic Hydrocarbons
• Canonical SMILES: C1=CC=C2C(=C1)C=CC3=C2C=CC4=CC=CC=C43
• Inhalation Risk: A harmful concentration of airborne particles can be reached quickly when dispersed.
• Effects of Long Term Exposure: This substance is possibly carcinogenic to humans.

Technology Process of Chrysene

There total 214 articles about Chrysene 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: 10.0%

Triangular [4]phenylene (65513-20-4) → fluoranthene (206-44-0) + chrysene (218-01-9) + benzo[ghi]fluoranthene (203-12-3)

Guidance literature:

at 1000 ℃; flash vacuum pyrolysis;

DOI:10.1039/a702680c

Reference yield:

1-ethynyl-2-methylbenzene (766-47-2) → naphthalene (91-20-3,71998-51-1,72931-45-4) + 1-methyl-2-vinyl-benzene (611-15-4) + INDANE (496-11-7) + benzo[c]phenathrene (195-19-7) + chrysene (218-01-9) + benz[a]anthracene (56-55-3) + 1-indene (95-13-6)

Guidance literature:

With Graphite; at 300 ℃; for 0.0333333h; Time; Mechanism; Inert atmosphere; Sealed tube; Microwave irradiation; Pyrolysis;

DOI:10.1071/CH14238

Reference yield:

small intercontinental ballistic missile propellant → pyrene (129-00-0) + benzo[e]acephenanthrylene (205-99-2) + fluoranthene (206-44-0) + chrysene (218-01-9)

Guidance literature:

With oxygen; at 1023.85 - 1161.85 ℃; Further byproducts given. Title compound not separated from byproducts; Formation of xenobiotics;

DOI:10.1016/S0045-6535(00)00228-9

upstream raw materials:

1-benzofurane

naphthalene

4-keto-1,2,3,4-tetrahydrochrysene

cis-hydrindane

Downstream raw materials:

6-bromochrysene

6-benzyl-chrysene

chrysen-6-yl-phenyl ketone

chrysene 5,6-oxide

Refernces

• 1、 Hugelshofer,Kalvoda,Schaffner. "-". . p. 1322,1332. Retrieved 1960.
• 2、 Banerjee, Shaibal,Sinha, Saikat,Pradhan, Padmanava,Caruso, Alessio,Liebowitz, Daniel,Parrish, Damon,Rossi, Miriam,Zajc, Barbara. "Regiospecifically Fluorinated Polycyclic Aromatic Hydrocarbons via Julia-Kocienski Olefination and Oxidative Photocyclization. Effect of Fluorine Atom Substitution on Molecular Shape". . p. 3983 - 3993. Retrieved 2016.
• 3、 Joshel,Butz,Feldman. "-". . p. 3348. Retrieved 1941.
• 4、 Adkins,Hager. "". . p. 2962. Retrieved 1949.
• 5、 Diels,Gaedke,Koerding. "-". . p. 1,21. Retrieved 1927.
• 6、 Gore,P.H.,Kamonah,F.S.. "-". . p. 773 - 775. Retrieved 1978.
• 7、 Nathusius, Marvin,Ejlli, Barbara,Rominger, Frank,Freudenberg, Jan,Bunz, Uwe H. F.,Müllen, Klaus. "Chrysene-Based Blue Emitters". . p. 15089 - 15093. Retrieved 2020/10/21.
• 8、 Zhong, Yue,Wu, Wen-Yu,Yu, Shao-Peng,Fan, Tian-Yuan,Yu, Hai-Tao,Li, Nian-Guang,Shi, Zhi-Hao,Tang, Yu-Ping,Duan, Jin-Ao. "A novel and efficient synthesis of phenanthrene derivatives via palladium/norbornadiene-catalyzed domino one-pot reaction". supporting information. p. 291 - 298. Retrieved 2019/02/20.