5-Nitrochinolin

5-Nitroquinoline

HCID 11829

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Grundinformationen

CAS: 607-34-1
Standard-SMILES: O=[N+]([O-])c1cccc2ncccc12
InChIKey: NDDZXHOCOKCNBM-UHFFFAOYSA-N
Summenformel: C9H6N2O2
Durchschnittliche Molmasse: 174,16 g/mol
Monoisotopische Masse: 174,04292743

Überblick

structure given in first source

Namen und Bezeichner

Bevorzugter Name: 5-Nitroquinoline
IUPAC: 5-nitroquinoline
Lokaler Name: 5-Nitrochinolin
Englischer Name: 5-Nitroquinoline
Summenformel: C9H6N2O2
Molmasse: 174.16

Namen und Synonyme

5-Nitroquinoline607-34-1QUINOLINE, 5-NITRO-XHP5J23AZ5DTXSID8075255NSC-65583RefChem:103276DTXCID1042861210-134-3MFCD000067905-Nitro-quinolineEINECS 210-134-3

Weitere Namen anzeigen

AKOS 922735-NitroquinoL5-Nitrochinolin5-nitro-quinolinQuinoline,5-nitro-5-Nitroquinoline>5-Nitroquinoline,99%5-NITROQUINOLINE 98+%5-Nitro-1-azanaphthalene

NSC 655835-Nitroquinoline, 99%UNII-XHP5J23AZ5SCHEMBL827685CHEMBL164449STL196608PS-4966SB67468

Datenbank-Bezeichner

CAS: 607-34-1
PubChem CID: 11829
DTXSID: DTXSID8075255
ChEMBL: CHEMBL164449
UNII: XHP5J23AZ5
EC Number: 210-134-3
Nikkaji: J2.986F

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,9
Polarare Oberfläche (TPSA): 58,7 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 0
Schwere Atome: 13
Formalladung: 0
Komplexität: 202

Experimentelle und physikochemische Eigenschaften

SpringerMaterials PropertiesChemical shift

LogP1.86

Solubility16.3 [ug/mL] (The mean of the results at pH 7.4)

Physikochemische Eigenschaften

Schmelzpunkt: 71 · 71-73 °C (lit.)
Siedepunkt: 70 · 70-73°C
Dichte: 1.219 · 1.2190 (estimate)
Brechungsindex: 1.682 · 1.6820 (rough estimate)
storage temp.: Inert atmosphere,Room Temperature
Wasserlöslichkeit: Slightly soluble in water
Aggregatzustand: powder to crystal
pka: 2.8 · 2.80±0.12(Predicted)
Farbe: Plates from EtOH (aq)
InChI: InChI=1S/C9H6N2O2/c12-11(13)9-5-1-4-8-7(9)3-2-6-10-8/h1-6H
InChIKey: NDDZXHOCOKCNBM-UHFFFAOYSA-N
SMILES: N1C2C(=C([N+]([O-])=O)C=CC=2)C=CC=1
CAS Datenbank: 607 · 607-34-1(CAS DataBase Reference)
NIST chemische Informationen: 5 · Quinoline, 5-nitro-(607-34-1)
EPA chemische Informationen: 5 · 5-Nitroquinoline (607-34-1)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P203, P261, P264, P270, P271, P280, P301+P317, P302+P352, P304+P340, P317, P318, P321, P330, P362+P364, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 41 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazard Classes and CategoriesAcute Tox. 4 (100%)

Sicherheitsdaten

wgk: 3
hs_code: 29334900
RTECS-Nr.: VC1850000
risk_code: 20/21/22-40-68-36/37/38
Toxizität: mmo-sat 10 mg/plate MUREAV 92,29,82
hazard_code: Xn,Xi
hazard_note: Irritant
safety_code: 7-22-36-45-36/37/39-26
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralCarc. 2

Chemie und Industrie

Anwendungen

Verwenden5-Nitroquinoline serves as a substrate for aldehyde oxidase to study oxidative and reductive transformations, including the monitoring of product formation and relative percent activity in the presence of inhibitors such as hydralazine[6].