6,13-Pentacenequinone

HCID 76415CAS 3029-32-1

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Grundinformationen

Standard-SMILES: O=C1c2cc3ccccc3cc2C(=O)c2cc3ccccc3cc21
InChIKey: UFCVADNIXDUEFZ-UHFFFAOYSA-N
Summenformel: C22H12O2
Durchschnittliche Molmasse: 308,3 g/mol
Monoisotopische Masse: 308,08372962

Namen und Bezeichner

Bevorzugter Name: 6,13-Pentacenequinone
IUPAC: pentacene-6,13-dione
Englischer Name: 6,13-Pentacenequinone
Summenformel: C22H12O2
Molmasse: 308.33

Namen und Synonyme

6,13-Pentacenequinone3029-32-1DTXSID60184375RefChem:5384156,13-PeQDTXCID70106866pentacene-6,13-dione6,13-PentacenedioneMFCD00003709C22H12O26,13-pentacenediquinone pentacenedioneAKOS003615541

Weitere Namen anzeigen

pentacene－6,13-dione6,13-Pntacenequinone6,13-Pentacenedione>6,13-PENTACENEQUINONE 99%6,13-Pentacenequinone,99%6,13-Pentacenequinone, 99% 1GR6,13-Dihydropentacene-6,13-dione

CS-W014529SY004565P1685Pentacene-6,13-dione;613-pentacenediquinone pentacenedione6,13-PentacenequiSCHEMBL3545146,13-Pentacenequinone, 99%SCHEMBL29364188

Datenbank-Bezeichner

CAS: 3029-32-1
PubChem CID: 76415
DTXSID: DTXSID60184375
EC Number: 625-212-6
Nikkaji: J121.041F

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 5,4
Polarare Oberfläche (TPSA): 34,1 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 0
Schwere Atome: 24
Formalladung: 0
Komplexität: 446

Experimentelle und physikochemische Eigenschaften

Physical DescriptionSolid; [Sigma-Aldrich MSDS]

Physikochemische Eigenschaften

Schmelzpunkt: 394 °C · 394 °C
Siedepunkt: 388.73 °C · 388.73°C (rough estimate)
Dichte: 1.2343 · 1.2343 (rough estimate)
Brechungsindex: 1.5344 · 1.5344 (estimate)
storage temp.: Sealed in dry,Room Temperature
Aggregatzustand: Powder
Farbe: Yellow
Wasserlöslichkeit: insoluble
Stabilität: Stable. Combustible. Incompatible with strong oxidizing agents.
InChI: InChI=1S/C22H12O2/c23-21-17-9-13-5-1-2-6-14(13)10-18(17)22(24)20-12-16-8-4-3-7-15(16)11-19(20)21/h1-12H
InChIKey: UFCVADNIXDUEFZ-UHFFFAOYSA-N
SMILES: C1=CC2=CC3C(=O)C4=CC5=CC=CC=C5C=C4C(=O)C=3C=C2C=C1
NIST chemische Informationen: 6 · 6,13-Pentacenedione(3029-32-1)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (97.5%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 40 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

Gefahrenhinweise

Hazards SummaryAn irritant; [Sigma-Aldrich MSDS]

Hazard Classes and CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；STOT SE 3 (97.5%)

Sicherheitsdaten

wgk: 3
hs_code: 29146990
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-37/39
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3

Chemie und Industrie

Anwendungen

Verwenden6,13-Pentacenequinone has been used in:deposition of 6,13-pentacenequinone thin films on n-Si substrates by thermal evaporationas precursor to diarylpentacenes, potential organic field-effect transitors