CID 8979

Base Information

• Chemical Name: CID 8979
• CAS No.: 574-93-6
• Molecular Formula: C32H18N8
• Molecular Weight: 514.549
• Hs Code.: 29339900
• Mol file: 574-93-6.mol

Synonyms:SCHEMBL22837290;AKOS040753552

Chemical Property of CID 8979

Chemical Property:

• Appearance/Colour: blue to purple powder
• Melting Point: >300 °C (dec.)(lit.)
• Refractive Index: 1.931
• Boiling Point: 590.15°C (rough estimate)
• PSA: 105.74000
• Density: 1.523 g/cm³
• LogP: 1.89280
• Storage Temp.: under inert gas (nitrogen or Argon) at 2–8 °C
• Water Solubility.: Insoluble in water.
• XLogP3: 6.4
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 0
• Exact Mass: 514.16544261
• Heavy Atom Count: 40
• Complexity: 917

Purity/Quality:

99.9% ^*data from raw suppliers

Phthalocyanine ^*data from reagent suppliers

Safty Information:

• Safety Statements: 22-24/25

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: C1=CC=C2C(=C1)C3=NC2=NC4=NC(=NC5=NC(=NC6=C7C=CC=CC7=C(N6)N3)C8=CC=CC=C85)C9=CC=CC=C94
• Description: Phthalocyanine is a macrocyclic compound, It consists of four isoindole-class [(C6H4)C2N] units linked by four nitrogen atoms to form a conjugated chain, which take play in hosting various different metal ions in its centre. This macrocyclic structure like porphyrins(biopigments) is highly coloured Phthalocyanine derivatives derived from the basic compound of (C6H4C2N)4N4 are used as light-fast blue or green pigments. The hosted metals and substituted groups result in distinct colors; phthalocyanine (blue-green), copper phthalocyanine (blue), chlorinated copper phthalocyanine (green), and sulfonated copper phthalocyanine (green). They have also been involved in the study of photosensitizer chemistry or metal complex chemistry such as transition-metal complex catalyst chemistry for uniform polymerization, luminescence chemistry and spectrophotometric analysis, organic synthesis and polymerization. Phthalocyanine pigments are used in enamels, linoleum, inks, plastics, and rubber goods. Photoisomerizable phthalocyanines are used in rewritable CD or DVD printing. Some phthalocyanines such as fluoraluminium phthalocyanine are used in cancer treatment. Due to pi-electron cloud overlaps, phthalocyanines exhibit semiconductor property. Organic semiconductors have some merits of self radiation, flexibility, light weight, easy fabrication, and low cost. They have been investigated as organic electroluminescence materials for the applications in organic solar cells, biosensitizers and display devices such as OLED(Organic Light Emitting Diode), OTFT(Organic Thin Film Transistor), Wearable Display, and e-paper.Phthalocyanine green is a bluish green pigment with outstanding lightfastness and stability commercially produced since 1938.Phthalocyanine blue is a bright blue pigment with outstanding properties which was in use by many modern painters such as Mondrian, Pollock, and others.
• Uses: Phthalocyanine is a common macrocylic blue-green dye able to form coordination complexes with many elements on the periodic table.

Technology Process of CID 8979

There total 90 articles about CID 8979 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: 100.0%

phthalonitrile (91-15-6) → 29H,31H-Phthalocyanine (574-93-6)

Guidance literature:

With 1,8-diazabicyclo[5.4.0]-undecen-7-ene; In ethylene glycol; at 35 - 40 ℃; for 3h; Further Variations:; Temperatures; Solvents; Reagents; Product distribution; UV-irradiation;

DOI:10.1039/b415712p

Reference yield: 97.0%

phthalimide (136918-14-4,85-41-6) + ammonium molybdate + 1-chloro-3-isopropyl-2-methyl-benzene (127450-94-6) → 29H,31H-Phthalocyanine (574-93-6)

Guidance literature:

With urea; copper(I) chloride;

Reference yield: 91.0%

zinc phthalocyanine (14320-04-8) → 29H,31H-Phthalocyanine (574-93-6)

Guidance literature:

With pyridine hydrochloride; In pyridine; at 120 ℃; for 17h; Inert atmosphere;

DOI:10.1039/b822985f

upstream raw materials:

phthalonitrile

isoindole-1,3-diylidenediamine

C₆₁H₆₅N₁₁O₅

lithium phthalocyanine radical

Downstream raw materials:

titanium(IV) chloride phthalocyaninate

manganese(II) phthalocyanin

copper phthalocyanine

iron(II) phthalocyanine

Refernces

• 1、 Enokida, Toshio,Ehashi, Shigeyuki. "Direct Synthesis of τ-Form Metal-Free Phthalocyanine from Phthalodinitrile by Seeding Procedure". . p. 179 - 182. Retrieved 1988.
• 2、 Fukuda, Takamitsu,Homma, Shigetsugu,Kobayashi, Nagao. "Deformed phthalocyanines: Synthesis and characterization of zinc phthalocyanines bearing phenyl substituents at the 1-, 4-, 8-, 11-, 15-, 18-, 22-, and/or 25-positions". . p. 5205 - 5216. Retrieved 2005.
• 3、 Lomova. "Mutual effects of equatorial and axial ligands on the stability of praseodymium(III) and samarium(III) phthalocyanine complexes". . p. 1123 - 1128. Retrieved 2015.
• 4、 Kharisov,Ortiz Mendez,Almaraz Garza,Almaguer Rodriguez. "Synthesis of non-substituted phthalocyanines by standard and non-standard techniques. Influence of solvent nature in phthalocyanine preparation at low temperature by UV-treatment of the reaction system". . p. 686 - 692. Retrieved 2005.
• 5、 Sesalan, Sebnem B.,Guel, Ahmet. "Synthesis and characterization of a phthalocyanine-porphyrazine hybrid and its palladium(II) complex". . p. 1191 - 1195. Retrieved 2000.
• 6、 Kudrik,Nikolaev,Shaposhnikov. "3,6-didecyloxyphthalonitrile as a starting compound for the selective synthesis of phthalocyanines of the ABAB type". . p. 2027 - 2030. Retrieved 2000.
• 7、 Fa, Wenjun,Ge, Suxiang,He, Qin,Li, Dapeng,Li, Yun,Ma, Juntao,Sun, Guofu,Zhang, Peng. "A green route to prepare metal-free phthalocyanine crystals with controllable structures by a simple solvothermal method". . p. 31226 - 31234. Retrieved 2021/11/30.
• 8、 -. "Phthalocyanine gadolinium photosensitizer with multi-modal image navigation function, preparation method and applications thereof". Paragraph 0106-0109. . Retrieved 2020/05/08.