Isoquinoline-5-boronic acid

HCID 599474

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Grundinformationen

CAS: 371766-08-4
Standard-SMILES: OB(O)c1cccc2cnccc12
InChIKey: XKEYHBLSCGBBGU-UHFFFAOYSA-N
Summenformel: C9H8BNO2
Durchschnittliche Molmasse: 172,98 g/mol
Monoisotopische Masse: 173,0648087

Namen und Bezeichner

Bevorzugter Name: Isoquinoline-5-boronic acid
IUPAC: isoquinolin-5-ylboronic acid
Englischer Name: Isoquinoline-5-boronic acid
Summenformel: C9H8BNO2
Molmasse: 172.98

Namen und Synonyme

371766-08-4Isoquinoline-5-boronic acidDTXSID90344783RefChem:792313DTXCID00295858640-196-0isoquinolin-5-ylboronic acid5-Isoquinolineboronic acidMFCD03839356Boronic acid, 5-isoquinolinyl-5-Isoquinolinylboronic acid(isoquinolin-5-yl)boronic acid

Weitere Namen anzeigen

5-IQBAAKOS BRN-0458CHEMBRDG-BB 4002849RARECHEM AK VD 00265-Boronoisoquinoline

isoquinolin-5-yl-5-boronic acid5-isoquinolylboronic acidisoquinolin-5-boronic acidCS-W005054AC-3138SY034800Isoquinoline-5-boric acid5-Iso

Datenbank-Bezeichner

CAS: 371766-08-4
PubChem CID: 599474
DTXSID: DTXSID90344783
EC Number: 640-196-0
Nikkaji: J3.061.408I

Eigenschaften

Berechnete Struktureigenschaften

Polarare Oberfläche (TPSA): 53,4 Å²
H-Brücken-Donoren: 2
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 1
Schwere Atome: 13
Formalladung: 0
Komplexität: 177

Physikochemische Eigenschaften

Schmelzpunkt: 204 · 204-206
Siedepunkt: 419.1 · 419.1±37.0 °C(Predicted)
Dichte: 1.28 · 1.28±0.1 g/cm3(Predicted)
storage temp.: 2 · Inert atmosphere,2-8°C
Aggregatzustand: solid
pka: 7.7 · 7.70±0.30(Predicted)
Farbe: Off white to light yellow
InChIKey: XKEYHBLSCGBBGU-UHFFFAOYSA-N
CAS Datenbank: 371766 · 371766-08-4(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract 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 6 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.