Perylen-3,4:9,10-tetracarboxydiimid

PTCDI · perylenediimide · PERYLENE-3,4,9,10-TETRACARBOXYLIC DIIMIDE · Anthra[2,1,9-def:6,5,10-d'e'f']diisoquinoline-1,3,8,10(2H,9H)-tetraone · Pigment Violet 29 · perylene-3,4:9,10-tetracarboxydiimide · PTCI · Pigment V

https://huagongshe.com/de/chemical/66475

Molekülstruktur von Perylen-3,4:9,10-tetracarboxydiimid

Identifikatoren & physikalische Daten

CAS No.	81-33-4
Summenformel	C24H10N2O4
Durchschnittliche Molmasse	390,3 g/mol
Monoisotopische Masse	390,0640568 g/mol
SMILES	O=C1NC(=O)c2ccc3c4ccc5c6c(ccc(c7ccc1c2c73)c64)C(=O)NC5=O
InChIKey	KJOLVZJFMDVPGB-UHFFFAOYSA-N
PubChem CID	66475
ChEBI	CHEBI:52753
EC No.	201-344-6
DTXSID	DTXSID9052555
Lokaler Name	Perylen-3,4:9,10-tetracarboxydiimid

Chemische & physikalische Eigenschaften

XLogP	3,3
Polarare Oberfläche (TPSA)	92,3
H-Brücken-Donoren	2
H-Brücken-Akzeptoren	4
Frei drehbare Bindungen	0
Schwere Atome	30
Formalladung	0
Komplexität	735
Polymers	Plastics -> Polyolefin-IPURPolyolefin-IIABSPVC (rigid)PETPMMAPAPC(E)PSPlastics -> Pigments agents
Food Contact Substances	FCS -> FDA Cumulative Estimated Daily Intake (CEDI)FCS -> FDA Inventory of Food Contact Substances Listed in 21 CFR
Physical Description	LiquidCBI
Siedepunkt	821.4±61.0 °C(Predicted)
Dichte	1.680±0.06 g/cm3(Predicted)
Lagerbedingungen	Inert atmosphere,Room Temperature
Löslichkeit	Sulfuric Acid (Slightly)Insoluble in water.
pKa (Säurekonstante)	8.75±0.20(Predicted)
Aggregatzustand	Powder
Farbe	Purple to Very Dark Purple
InChI	InChI=1S/C24H10N2O4/c27-21-13-5-1-9-10-2-6-15-20-16(24(30)26-23(15)29)8-4-12(18(10)20)11-3-7-14(22(28)25-21)19(13)17(9)11/h1-8H,(H,25,27,28)(H,26,29,30)
InChIKey	KJOLVZJFMDVPGB-UHFFFAOYSA-N
SMILES	C1(=O)C2=C3C4C(C5=CC=C6C7=C5C(C=4C=C2)=CC=C7C(=O)NC6=O)=CC=C3C(=O)N1
CAS Datenbank	81-33-4(CAS DataBase Reference)
EPA chemische Informationen	Anthra[2,1,9-def:6,5,10-d'e'f']diisoquinoline-1,3,8,10(2H,9H)-tetrone (81-33-4)

Sicherheit & Vorschriften

GHS-Einstufung	This chemical does not meet GHS hazard criteria for 36.3% (62 of 171) of reports.WarningH373 (63.7%): May causes damage to organs through prolonged or repeated exposure [Warning Specific target organ toxicity, repeated exposure]P260, P319, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 171 reports by companies from 3 notifications to the ECHA C&L Inventory.
Regulatorische Informationen	Chemical: Anthra[2,1,9-def:6,5,10-d'e'f']diisoquinoline-1,3,8,10(2H,9H)-tetroneAnthra[2,1,9-def:6,5,10-d'e'f']diisoquinoline-1,3,8,10(2H,9H)-tetrone is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Anthra[2,1,9-def:6,5,10-d'e'f']diisoquinoline-1,3,8,10(2H,9H)-tetrone are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)T - indicates a substance that is the subject of a final TSCA section 4 test rule.Status: Active Update: 09-09-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/10330Anthra[2,1,9-def:6,5,10-d'e'f']diisoquinoline-1,3,8,10(2H,9H)-tetrone: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.
Hazard Classes and Categories	STOT RE 2 (63.7%)
Wassergefährdungsklasse (WGK)	WGK 3
TSCA-Inventar-Status	TSCA listed
Zollcode	29337900
Sicherheitshinweise (S)	22-24/25
Lagerklasse	11 - Combustible Solids
Gefahrenklasse	STOT RE 2

Anwendungen & Verwendung

Verwenden

Used in chemical research. PTCDI is used extensively as an industrial pigment. It is used as tunable laser dye, light-harvesting material, transistor, molecular switched, solar cell, and optoelectronic device. Planar perylene- and naphthalene-based diimide linkers can be employed to tether the Watson- Crick and the Hoogsteen strands of a DNA triplex, thus providing conjugates capable of targeting singlestranded nucleic acids with the formation of hairpin triplexes.