Naphthalin-1,8-dicarboximid

Naphthalimide

HCID 66491CAS 81-83-4

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Grundinformationen

Standard-SMILES: O=C1NC(=O)c2cccc3cccc1c23
InChIKey: XJHABGPPCLHLLV-UHFFFAOYSA-N
Summenformel: C12H7NO2
Durchschnittliche Molmasse: 197,19 g/mol
Monoisotopische Masse: 197,04767846

Namen und Bezeichner

Bevorzugter Name: Naphthalimide
IUPAC: benzo[de]isoquinoline-1,3-dione
Lokaler Name: Naphthalin-1,8-dicarboximid
Englischer Name: 1,8-Naphthalimide
Summenformel: C12H7NO2
Molmasse: 197.19

Namen und Synonyme

1,8-Naphthalimide81-83-4Naphthalimide1H-Benzo[de]isoquinoline-1,3(2H)-dione1,8-NaphthalenedicarboximideBenzo[de]isoquinoline-1,3-dione1H-Benz[de]isoquinoline-1,3(2H)-dioneGI0TV19GBNNaphthalene-1,8-dicarboximide1,8-NAPHTHALENEIMIDE1H-Benz(de)isoquinoline-1,3(2H)-dioneEINECS 201-379-7

Weitere Namen anzeigen

Naphthalin-1,8-dicarbonsureimid1,8-N1,8-phthalimideAKOS BBS-000007311,8-Naphthalimide>

NSC 11011NSC-11011EC 201-379-71H-BENZO(DE)ISOQUINOLINE-1,3(2H)-DIONE1,8-naphthalenedicarboxylic acid imideBENZO(DE)ISOQUINOLINE-1,3-DIONERefChem:831986Naphthalimide (8CI)

Datenbank-Bezeichner

CAS: 81-83-4
PubChem CID: 66491
DTXSID: DTXSID0044731
ChEMBL: CHEMBL339586
UNII: GI0TV19GBN
EC Number: 201-379-7
Nikkaji: J3.863F

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,7
Polarare Oberfläche (TPSA): 46,2 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 0
Schwere Atome: 15
Formalladung: 0
Komplexität: 285

Experimentelle und physikochemische Eigenschaften

SpringerMaterials PropertiesCrystal structure

Physical DescriptionCBI

Collision Cross Section140.8 Å² [M-H]- [CCS Type: DT; Buffer gas: N2; Ionization: ESI-; Dataset: TOXCAST; Source Identifier: DTXSID0044731]

Physikochemische Eigenschaften

Schmelzpunkt: 299 · 299-300 °C(lit.)
Siedepunkt: 334.29 °C · 334.29°C (rough estimate)
Dichte: 1.2292 · 1.2292 (rough estimate)
Dampfdruck: 0 Pa · 0Pa at 20℃
Brechungsindex: 1.45 · 1.4500 (estimate)
storage temp.: Inert atmosphere,Room Temperature
Aggregatzustand: powder to crystal
pka: 9.48 · 9.48±0.20(Predicted)
Farbe: White to Yellow to Orange
Wasserlöslichkeit: Insoluble in water.
BRN: 153150 · 153150
InChI: 1S/C12H7NO2/c14-11-8-5-1-3-7-4-2-6-9(10(7)8)12(15)13-11/h1-6H,(H,13,14,15)
InChIKey: XJHABGPPCLHLLV-UHFFFAOYSA-N
SMILES: O=C1NC(=O)c2cccc3cccc1c23
LogP: 1.4 at · 1.4 at 24℃
CAS Datenbank: 81 · 81-83-4(CAS DataBase Reference)
NIST chemische Informationen: 1 H-Benz[de]isoquinoline-1,3 · 1H-Benz[de]isoquinoline-1,3(2H)-dione(81-83-4)
EPA chemische Informationen: 1 H-Benz[de]isoquinoline-1,3 · 1H-Benz[de]isoquinoline-1,3(2H)-dione (81-83-4)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

This chemical does not meet GHS hazard criteria for 71.9% (105 of 146) of all reports.

Warning

H302 (27.4%): Harmful if swallowed [Warning Acute toxicity, oral]

P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 146 reports by companies from 4 notifications to the ECHA C&L Inventory.

Gefahrenhinweise

Regulatory Information · 2 Einträge

1H-Benz[de]isoquinoline-1,3(2H)-dione is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of 1H-Benz[de]isoquinoline-1,3(2H)-dione 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)

Status: Active Update: 18-03-2013 https://echa.europa.eu/registration-dossier/-/registered-dossier/8318

Hazard Classes and CategoriesAcute Tox. 4 (27.4%)

Sicherheitsdaten

wgk: 1
tsca: TSCA listed
hs_code: 29251995
risk_code: 22-36
hazard_code: Xn,Xi
safety_code: 37/39-26
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Acute Tox. 4 Oral

Chemie und Industrie

Verwendung und Herstellung

U.S. Production2023: 550,000 - <1,000,000 lb

Consumer UsesNot Known or Reasonably Ascertainable

Industry UsesNot Known or Reasonably Ascertainable

General Manufacturing Information · 2 Einträge

Synthetic Dye and Pigment Manufacturing

1H-Benz[de]isoquinoline-1,3(2H)-dione: ACTIVE

Anwendungen

VerwendenIt is a useful material for utilization in phosphorescence dye doped organic light emitting diodes (oleds), hole blocking and electron-conducting material.