5-Bromo-8-nitroisoquinoline

HCID 816983CAS 63927-23-1

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Grundinformationen

Standard-SMILES: O=[N+]([O-])c1ccc(Br)c2ccncc12
InChIKey: ULGOLOXWHJEZNZ-UHFFFAOYSA-N
Summenformel: C9H5BrN2O2
Durchschnittliche Molmasse: 253,05 g/mol
Monoisotopische Masse: 251,9534395

Namen und Bezeichner

Bevorzugter Name: 5-Bromo-8-nitroisoquinoline
IUPAC: 5-bromo-8-nitroisoquinoline
Englischer Name: 5-Bromo-8-nitroisoquinoline
Summenformel: C9H5BrN2O2
Molmasse: 253.05

Namen und Synonyme

5-Bromo-8-nitroisoquinoline63927-23-1DTXSID80355722RefChem:301989DTXCID50306781804-292-85-Bromo-8-nitro-isoquinolineMFCD020912275-bromo-8-(nitro)isoquinolineCS-W008435NCGC00342614-01SY002217

Weitere Namen anzeigen

5-BroMo-8-nitroisoquinolilne5-Bromo-8-nitroisoquinoline >5-Bromo-8-nitroisoquinoline 90%5-Bromo-8-nitroisoquinoline ISO 9001：2015 REACH

B4163EN300-09137SR-01000050577SR-01000050577-1Z55993019Isoquinoline, 5-bromo-8-nitro-FT-0602282SCHEMBL246756

Datenbank-Bezeichner

CAS: 63927-23-1
PubChem CID: 816983
DTXSID: DTXSID80355722
EC Number: 804-292-8
Nikkaji: J2.150.286C

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2,6
Polarare Oberfläche (TPSA): 58,7 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 0
Schwere Atome: 14
Formalladung: 0
Komplexität: 231

Physikochemische Eigenschaften

Schmelzpunkt: 136 · 136-140 °C
Siedepunkt: 386.9 · 386.9±27.0 °C(Predicted)
Dichte: 1.747 · 1.747±0.06 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
Aggregatzustand: powder to crystal
pka: 2 · 2+-.0.36(Predicted)
Farbe: Light yellow to Yellow to Orange
InChI: 1S/C9H5BrN2O2/c10-8-1-2-9(12(13)14)7-5-11-4-3-6(7)8/h1-5H
InChIKey: ULGOLOXWHJEZNZ-UHFFFAOYSA-N
SMILES: [O-][N+](=O)c1ccc(Br)c2ccncc12
CAS Datenbank: 63927 · 63927-23-1(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Danger

H301 (95.1%): Toxic if swallowed [Danger Acute toxicity, oral]

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

Aggregated GHS information provided per 41 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazard Classes and CategoriesAcute Tox. 3 (95.1%)

Sicherheitsdaten

wgk: 3
ridadr: UN 2811
hs_code: 2933499090
risk_code: 25-37/38-41
hazard_code: T
safety_code: 26-39-45
Speicherklasse: 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
Hazard Classifications: Acute Tox. 3 OralEye Dam. 1Skin Irrit. 2