1-Bromoisoquinoline

HCID 640963CAS 1532-71-4

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Grundinformationen

Standard-SMILES: Brc1nccc2ccccc12
InChIKey: YWWZASFPWWPUBN-UHFFFAOYSA-N
Summenformel: C9H6BrN
Durchschnittliche Molmasse: 208,05 g/mol
Monoisotopische Masse: 206,96836129

Namen und Bezeichner

Bevorzugter Name: 1-Bromoisoquinoline
IUPAC: 1-bromoisoquinoline
Englischer Name: 1-Bromoisoquinoline
Summenformel: C9H6BrN
Molmasse: 208.05

Namen und Synonyme

1-bromoisoquinoline1532-71-4isoquinoline, 1-bromo-DTXSID20348830RefChem:75169DTXCID50299902679-571-9InChI=1/C9H6BrN/c10-9-8-4-2-1-3-7(8)5-6-11-9/h1-61-Bromo-isoquinolinebromoisoquinolineMFCD002344781-Bromoisoquinoline, 95%

Weitere Namen anzeigen

1-Bromoisoquinoline >1-Bromoisoquinoline 95%1-BROMOISOQUINOLINE, 95+%1-Bromoisoquinoline, White to amber1-Bromoisoquinoline ISO 9001：2015 REACHCarbamicacid,N-(2-bromoethyl)-N-methyl-,1,4-dimethylethylesterIsoquinoline, 1-broMo- Superlist NaMe：1-broMoisoquinoline

AKOS005256732AB92161AC-1444EN300-103382SCHEMBL248635SCHEMBL3197034SCHEMBL30100779CS-D0174

Datenbank-Bezeichner

CAS: 1532-71-4
PubChem CID: 640963
DTXSID: DTXSID20348830
EC Number: 679-571-9
Nikkaji: J1.485.747H

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 3,3
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: 42 to · 42.0 to 46.0 °C
Siedepunkt: 316.3 · 316.3±15.0 °C(Predicted)
Dichte: 1.564 · 1.564±0.06 g/cm3(Predicted)
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2-8°C
pka: 2.03 · 2.03±0.30(Predicted)
Aggregatzustand: Low Melting Solid
Farbe: Light yellow to light brown
InChI: 1S/C9H6BrN/c10-9-8-4-2-1-3-7(8)5-6-11-9/h1-6H
InChIKey: YWWZASFPWWPUBN-UHFFFAOYSA-N
SMILES: Brc1nccc2ccccc12
CAS Datenbank: 1532 · 1532-71-4(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Danger

H301 (93.2%): Toxic if swallowed [Danger Acute toxicity, oral]

P264, P264+P265, P270, P280, P301+P316, P302+P352, P305+P354+P338, P317, P321, P330, P332+P317, P362+P364, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 44 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazard Classes and CategoriesAcute Tox. 3 (93.2%)

Sicherheitsdaten

wgk: 2
ridadr: UN 2811 6.1 / PGIII
hs_code: 29334900
risk_code: 25-41
hazard_code: Xi,T
safety_code: 26-45
Speicherklasse: 6.1D - Non-combustible acute toxic Cat.3toxic hazardous materials or hazardous materials causing chronic effects
Hazard Classifications: Acute Tox. 3 OralEye Dam. 1