7-Bromoisoquinoline

HCID 12257441

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Grundinformationen

CAS: 58794-09-5
Standard-SMILES: Brc1ccc2ccncc2c1
InChIKey: KABRXLINDSPGDF-UHFFFAOYSA-N
Summenformel: C9H6BrN
Durchschnittliche Molmasse: 208,05 g/mol
Monoisotopische Masse: 206,96836129

Namen und Bezeichner

Bevorzugter Name: 7-Bromoisoquinoline
IUPAC: 7-bromoisoquinoline
Englischer Name: 7-Bromoisoquinoline
Summenformel: C9H6BrN
Molmasse: 208.05

Namen und Synonyme

7-Bromoisoquinoline58794-09-5DTXSID80482729RefChem:310480DTXCID80433539676-321-0MFCD073686617-Bromo-isoquinoline7-Bromoisoquinoline, 97%SCHEMBL207615SCHEMBL208082SCHEMBL692484

Weitere Namen anzeigen

isoquinolin-7-amine7-isoquinolineIsoquinoline, 7-bromo-7-Bromo-2-azanaphthalene7-Bromoisoquinoline ISO 9001：2015 REACH

orb2940153SCHEMBL30368907KABRXLINDSPGDF-UHFFFAOYSA-NTYD-00426AKOS005255699CS-W019889FS-2227PB34202

Datenbank-Bezeichner

CAS: 58794-09-5
PubChem CID: 12257441
DTXSID: DTXSID80482729
EC Number: 676-321-0

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2,9
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: 69 to · 69.0 to 73.0 °C
Siedepunkt: 312.3 · 312.3±15.0 °C(Predicted)
Dichte: 1.564 · 1.564±0.06 g/cm3(Predicted)
Flammpunkt: 113 ℃ · 113℃
storage temp.: Sealed in dry,Room Temperature
Löslichkeit: Acetonitrile (Slightly), Chloroform (Slightly), Methanol (Slightly)
Aggregatzustand: Solid
pka: 4.62 · 4.62±0.10(Predicted)
Farbe: White to Pale Beige
InChI: 1S/C9H6BrN/c10-9-2-1-7-3-4-11-6-8(7)5-9/h1-6H
InChIKey: KABRXLINDSPGDF-UHFFFAOYSA-N
SMILES: Brc1ccc2ccncc2c1

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H315 (97.7%): 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 43 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazard Classes and CategoriesSkin Irrit. 2 (97.7%)

Sicherheitsdaten

wgk: 3
hs_code: 2933499090
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26
hazard_class: IRRITANT
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3

Chemie und Industrie

Anwendungen

Beschreibung7-Bromoisoquinoline is a synthetic intermediate useful for pharmaceutical synthesis.

Darstellung

synthetischeThe starting material 7-bromoisoquinoline was synthesised from 3-bromobenzaldehyde. According to literature 7-bromoisoquinoline should be the major product.