Benzo[h]chinolin

Benzo(h)quinoline

HCID 9191CAS 230-27-3

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Grundinformationen

Standard-SMILES: c1ccc2c(c1)ccc1cccnc12
InChIKey: WZJYKHNJTSNBHV-UHFFFAOYSA-N
Summenformel: C13H9N
Durchschnittliche Molmasse: 179,22 g/mol
Monoisotopische Masse: 179,07349929

Namen und Bezeichner

Bevorzugter Name: Benzo(h)quinoline
IUPAC: benzo[h]quinoline
Lokaler Name: Benzo[h]chinolin
Englischer Name: 7,8-BENZOQUINOLINE
Summenformel: C13H9N
Molmasse: 179.22

Namen und Synonyme

Benzo[h]quinoline230-27-34-AzaphenanthreneBENZO(H)QUINOLINEalpha-Naphthoquinolinealpha-BenzoquinolineNSC-16033DTXSID1075199RefChem:518341DTXCID3036787205-937-07,8-Benzoquinoline

Weitere Namen anzeigen

A-NAPHTHOQUINOLINE7,8-BenzoquinoL7,S-Benzochinolinα-naphthaquinoline

1-Naphthoquinoline.alpha.-Benzoquinoline7,8-Benoz(h)quinoline7,8-BenzoquinalineCCRIS 801MFCD00004984.alpha.-Naphthoquinoline8KWJ7WT6Y7

Datenbank-Bezeichner

CAS: 230-27-3
PubChem CID: 9191
DTXSID: DTXSID1075199
ChEMBL: CHEMBL2227835
UNII: 8KWJ7WT6Y7
EC Number: 205-937-0
Nikkaji: J5.436D

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 3,4
Polarare Oberfläche (TPSA): 12,9 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 1
Frei drehbare Bindungen: 0
Schwere Atome: 14
Formalladung: 0
Komplexität: 201

Experimentelle und physikochemische Eigenschaften

Chemical ClassesNitrogen Compounds -> Quinolines

SpringerMaterials PropertiesAngular frequency

LogP3.25

Vapor Pressure0.000218 [mmHg]

Physical DescriptionDark yellow crystalline solid; [Sigma-Aldrich MSDS]

Ionization Efficiency · 6 Einträge

Positive

4.1

2.7

Agilent XCT

Electrospray ionization

formic acid (5.3nM)

Physikochemische Eigenschaften

Schmelzpunkt: 48 · 48-50 °C(lit.)
Siedepunkt: 338 °C719 · 338 °C719 mm Hg(lit.)
Dichte: 1.234 · 1.2340
Brechungsindex: 1.727 · 1.7270 (estimate)
Flammpunkt: 230 °F · >230 °F
storage temp.: Sealed in dry,Room Temperature
Löslichkeit: almost transparency in Methanol
Aggregatzustand: Crystalline Powder
pka: 1 · pK1: 4.15(+1) (20°C)
Farbe: Off-white to brown
BRN: 120249 · 120249
InChI: InChI=1S/C13H9N/c1-2-6-12-10(4-1)7-8-11-5-3-9-14-13(11)12/h1-9H
InChIKey: WZJYKHNJTSNBHV-UHFFFAOYSA-N
SMILES: N1C2C(=CC=C3C=CC=CC3=2)C=CC=1
CAS Datenbank: 230 · 230-27-3(CAS DataBase Reference)
NIST chemische Informationen: Benzo[h]quinoline(230-27-3)
EPA chemische Informationen: Benzo[h]quinoline (230-27-3)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

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

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

Gefahrenhinweise

Hazards SummaryMay cause irritation; [Sigma-Aldrich MSDS]

Hazard Classes and CategoriesAcute Tox. 4 (100%)

Sicherheitsdaten

wgk: 3
hs_code: 29339900
RTECS-Nr.: DK1432000
risk_code: 36/37/38
hazard_code: Xi
safety_code: 22-24/25-36-26
Speicherklasse: 11 - Combustible Solids

Chemie und Industrie

Anwendungen · 1 Eintrag

VerwendenBenzo[h]quinoline was used to study the mutagenic activities of benzo[f]quinoline, benzo[h]quinolone and a number of their derivatives in strain TA 100 of Salmonella typhimurium. It was used in determination of nitrogen-containing polynuclear aromatic hydrocarbons in the gaseous products of the thermal degradation of polymers by HPLC- fluorescence detection. It was used as starting reagent for the synthesis of osmium and ruthenium complexes containing an N-heterocyclic carbene ligand.