7-Bromo-3,4-dihydroisoquinoline

HCID 12000034

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Grundinformationen

CAS: 17680-54-5
Standard-SMILES: Brc1ccc2c(c1)C=NCC2
InChIKey: YQQLGLRTMLGKDQ-UHFFFAOYSA-N
Summenformel: C9H8BrN
Durchschnittliche Molmasse: 210,07 g/mol
Monoisotopische Masse: 208,98401

Namen und Bezeichner

Bevorzugter Name: 7-Bromo-3,4-dihydroisoquinoline
IUPAC: 7-bromo-3,4-dihydroisoquinoline
Englischer Name: 7-Bromo-3,4-dihydroisoquinoline
Summenformel: C9H8BrN
Molmasse: 210.07

Namen und Synonyme

7-bromo-3,4-dihydroisoquinoline17680-54-5SCHEMBL6161601SCHEMBL30782257YQQLGLRTMLGKDQ-UHFFFAOYSA-NAT22654DB-0651657-Bromo-3,4-dihydroisoquinoline, 98.5-100% (GC)7-bromodihydroisoquinolineIsoquinoline, 7-bromo-3,4-dihydro-7-Bromo-3,4-dihydroisoquinoline 98.5-100% (GC)

Datenbank-Bezeichner

CAS: 17680-54-5
PubChem CID: 12000034
EC Number: 806-186-7
Nikkaji: J2.995.147K

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2
Polarare Oberfläche (TPSA): 12,4 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 1
Frei drehbare Bindungen: 0
Schwere Atome: 11
Formalladung: 0
Komplexität: 167

Physikochemische Eigenschaften

Siedepunkt: 292.3 · 292.3±40.0 °C(Predicted)
Dichte: 1.52 · 1.52±0.1 g/cm3(Predicted)
Aggregatzustand: solid
pka: 4.49 · 4.49±0.20(Predicted)
BRN: 1238319 · 1238319
InChI: 1S/C9H8BrN/c10-9-2-1-7-3-4-11-6-8(7)5-9/h1-2,5-6H,3-4H2
InChIKey: YQQLGLRTMLGKDQ-UHFFFAOYSA-N
SMILES: BrC1=CC=C2C(C=NCC2)=C1

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Danger

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]；H311 (100%): Toxic in contact with skin [Danger Acute toxicity, dermal]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H351 (100%): Suspected of causing cancer [Warning Carcinogenicity]

P203, P262, P264, P264+P265, P270, P280, P301+P317, P302+P352, P305+P351+P338, P316, P318, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 38 reports by companies from 1 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.

Gefahrenhinweise

Hazard Classes and CategoriesAcute Tox. 4 (100%)；Acute Tox. 3 (100%)；Skin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；Carc. 2 (100%)

Sicherheitsdaten

wgk: 3
ridadr: UN 2811 6.1 / PGIII
risk_code: 22-24-36/38-40
hazard_code: T
safety_code: 26-36/37-45
Speicherklasse: 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
Hazard Classifications: Acute Tox. 3 DermalAcute Tox. 4 OralCarc. 2Eye Irrit. 2Skin Irrit. 2