4-Bromisochinolin

4-Bromoisoquinoline

HCID 73743CAS 1532-97-4

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Grundinformationen

Standard-SMILES: Brc1cncc2ccccc12
InChIKey: SCRBSGZBTHKAHU-UHFFFAOYSA-N
Summenformel: C9H6BrN
Durchschnittliche Molmasse: 208,05 g/mol
Monoisotopische Masse: 206,96836129

Namen und Bezeichner

Bevorzugter Name: 4-Bromoisoquinoline
IUPAC: 4-bromoisoquinoline
Lokaler Name: 4-Bromisochinolin
Englischer Name: 4-Bromoisoquinoline
Summenformel: C9H6BrN
Molmasse: 208.05

Namen und Synonyme

4-Bromoisoquinoline1532-97-4Isoquinoline, 4-bromo-4-bromo-isoquinolineNSC 56333EINECS 216-244-8AI3-61891DTXSID00165284RefChem:98199DTXCID6087775216-244-8InChI=1/C9H6BrN/c10-9-6-11-5-7-3-1-2-4-8(7)9/h1-6

Weitere Namen anzeigen

4-BromoisoquinoL4-Bromoisoquinoli4-Bromoisquinoline4-bromoisoqunolineLABOTEST-BB LT011433534-Bromoisoquinoline >4-Isoquinolinyl Bromide

SCRBSGZBTHKAHU-UHFFFAOYSA-NMFCD000069044bromoisoquinolineCS-D1707AB00815BP-10040SY003110B0930

Datenbank-Bezeichner

CAS: 1532-97-4
PubChem CID: 73743
DTXSID: DTXSID00165284
EC Number: 216-244-8
Nikkaji: J148.033B

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2,8
Polarare Oberfläche (TPSA): 12,9 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 1
Frei drehbare Bindungen: 0
Schwere Atome: 11
Formalladung: 0
Komplexität: 138

Physikochemische Eigenschaften

Schmelzpunkt: 40 · 40-43 °C (lit.)
Siedepunkt: 280 · 280-285 °C (lit.)
Dichte: 1.5617 · 1.5617 (rough estimate)
Brechungsindex: 1.6641 · 1.6641 (estimate)
Flammpunkt: 230 °F · >230 °F
storage temp.: 2 · 2-8°C
Löslichkeit: Chloroform, Methanol
pka: 3.3 · 3.30±0.10(Predicted)
Aggregatzustand: Crystalline Solid
Farbe: White to light beige
BRN: 114431 · 114431
InChI: InChI=1S/C9H6BrN/c10-9-6-11-5-7-3-1-2-4-8(7)9/h1-6H
InChIKey: SCRBSGZBTHKAHU-UHFFFAOYSA-N
SMILES: C1C2=C(C=CC=C2)C(Br)=CN=1
CAS Datenbank: 1532 · 1532-97-4(CAS DataBase Reference)
NIST chemische Informationen: 4 · Isoquinoline, 4-bromo-(1532-97-4)

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 47 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Sicherheitsdaten

wgk: 3
hs_code: 29339900
risk_code: 36/37/38-21/22-20/21/22
hazard_code: Xi,Xn
safety_code: 26-37/39-36/37/39-22-36
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3

Chemie und Industrie

Anwendungen

VerwendenShows selective inhibition of cAMP-dependent protein kinase

Darstellung · 1 Eintrag

synthetische2-Alkynyl benzyl azides could smoothly undergo an electrocyclic reaction catalyzed by palladium to afford either 4-bromoisoquinoline or 4-bromoisquinolones selectively under different conditions. 4-Bromoisoquinoline was synthesised in the presence of PdBr2/CuBr2/LiBr in MeCN, and 4-bromoisoquinolone was selectively produced with PdBr2/CuBr2/HOAc in CH2ClCH2Cl[1].