Chinoxalin

Quinoxaline

HCID 7045CAS 91-19-0

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Grundinformationen

Standard-SMILES: c1ccc2nccnc2c1
InChIKey: XSCHRSMBECNVNS-UHFFFAOYSA-N
Summenformel: C8H6N2
Durchschnittliche Molmasse: 130,15 g/mol
Monoisotopische Masse: 130,05309819

Überblick

Quinoxaline is a naphthyridine in which the nitrogens are at positions 1 and 4. It is a mancude organic heterobicyclic parent, a naphthyridine and an ortho-fused heteroarene.

Namen und Bezeichner

Bevorzugter Name: Quinoxaline
IUPAC: quinoxaline
Lokaler Name: Chinoxalin
Englischer Name: Quinoxaline
Summenformel: C8H6N2
Molmasse: 130.15

Namen und Synonyme

QUINOXALINE91-19-01,4-BenzodiazineBenzoparadiazineBenzopyrazinePhenopiazinePhenpiazineQuinazine1,4-DiazanaphthaleneBenzo[a]pyrazine1,4-NaphthyridineUSAF EK-7094

Weitere Namen anzeigen

QuinoxaLusafek-7094

ChinoxalinBenzo(a)pyrazineCCRIS 2947DTXSID6049432UNII-QM4AR6M6T8QM4AR6M6T8CHEBI:36616QUINOXALINE [MI]

Datenbank-Bezeichner

CAS: 91-19-0
PubChem CID: 7045
DTXSID: DTXSID6049432
ChEMBL: CHEMBL39444
ChEBI: CHEBI:36616
UNII: QM4AR6M6T8
EC Number: 202-047-4
Nikkaji: J4.336B

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,3
Polarare Oberfläche (TPSA): 25,8 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 0
Schwere Atome: 10
Formalladung: 0
Komplexität: 99,8

Experimentelle und physikochemische Eigenschaften

SpringerMaterials Properties15N nuclear magnetic resonance spectrum

LogP1.35

Ionization Efficiency · 6 Einträge

Positive

2.11

2.7

Agilent XCT

Electrospray ionization

formic acid (5.3nM)

Physikochemische Eigenschaften

Schmelzpunkt: 29 · 29-32 °C (lit.)
Siedepunkt: 220 · 220-223 °C (lit.)
Dichte: 1.124 g/mL · 1.124 g/mL at 25 °C (lit.)
Brechungsindex: 48 · nD48 1.6231
Flammpunkt: 209 °F · 209 °F
storage temp.: 2 · 2-8°C
Löslichkeit: alcohol: freely soluble(lit.)
Aggregatzustand: Crystalline Low Melting Solid
pka: 0.56 · 0.56(at 20℃)
Farbe: Light yellow to brown
Wasserlöslichkeit: SOLUBLE
Merck: 14 · 14,8078
BRN: 109351 · 109351
Stabilität: Light Sensitive
Major Application: cleaning productsclinicalcosmeticsenvironmentalfood and beveragespersonal care
InChI: 1S/C8H6N2/c1-2-4-8-7(3-1)9-5-6-10-8/h1-6H
InChIKey: XSCHRSMBECNVNS-UHFFFAOYSA-N
SMILES: c1ccc2nccnc2c1
LogP: 1.32 · 1.320
CAS Datenbank: 91 · 91-19-0(CAS DataBase Reference)
NIST chemische Informationen: Quinoxaline(91-19-0)
EPA chemische Informationen: Quinoxaline (91-19-0)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/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 45 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Regulatory Information · 2 Einträge

Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)

Quinoxaline: Does not have an individual approval but may be used under an appropriate group standard

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Sicherheitsdaten

wgk: 3
tsca: TSCA listed
hs_code: 29339990
RTECS-Nr.: VD1225000
risk_code: 36/37/38-36/38
hazard_code: Xi
hazard_note: Irritant
safety_code: 26-36-37/39
Speicherklasse: 11 - Combustible Solids

Chemie und Industrie

Verwendung und Herstellung

General Manufacturing InformationQuinoxaline: ACTIVE

Anwendungen

VerwendenQuinoxaline is a reagent used in the synthesis of quinoxaline diimides as small molecule non-fullerene acceptors for organic solar cells.