Isoindoline

HCID 422478

Notizen Reaktionen

Teilstruktursuche Ähnliche Strukturen suchen

Grundinformationen

CAS: 496-12-8
Standard-SMILES: c1ccc2c(c1)CNC2
InChIKey: GWVMLCQWXVFZCN-UHFFFAOYSA-N
Summenformel: C8H9N
Durchschnittliche Molmasse: 119,16 g/mol
Monoisotopische Masse: 119,07349929

Namen und Bezeichner

Bevorzugter Name: Isoindoline
IUPAC: 2,3-dihydro-1H-isoindole
Englischer Name: Isoindoline
Summenformel: C8H9N
Molmasse: 119.16

Namen und Synonyme

Isoindoline1H-Isoindole, 2,3-dihydro-RefChem:791883628-708-0InChI=1/C8H9N/c1-2-4-8-6-9-5-7(8)3-1/h1-4,9H,5-6H496-12-82,3-dihydro-1H-isoindoleMFCD006053241,3-dihydro-2H-isoindoleiso-indoline2-AzaindanIsoindoline, 97%

Weitere Namen anzeigen

Isoinodolineo-XyleneimineIsoindoline>Isoindoline 97%DIHYDROISOINDOLE

1,2-dihydroisoindole1,3-dihydroisoindoleSCHEMBL106124G7B55YCK6CHEMBL118475SCHEMBL2764305CS-W011212TS-01612

Datenbank-Bezeichner

CAS: 496-12-8
PubChem CID: 422478
DTXSID: DTXSID20964291
ChEMBL: CHEMBL118475
UNII: 4G7B55YCK6
EC Number: 628-708-0
Nikkaji: J6.088G

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 0,9
Polarare Oberfläche (TPSA): 12 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 1
Frei drehbare Bindungen: 0
Schwere Atome: 9
Formalladung: 0
Komplexität: 88,7

Physikochemische Eigenschaften

Schmelzpunkt: 17 °C · 17 °C (lit.)
Siedepunkt: 221 °C · 221 °C (lit.)
Dichte: 1.05 g/mL · 1.05 g/mL at 25 °C (lit.)
Brechungsindex: 20 · n20/D 1.57(lit.)
Flammpunkt: 202 °F · 202 °F
storage temp.: 2 · 2-8°C
Aggregatzustand: Crystalline Powder, Crystals or Flakes, Darkening On Exposure To Light
pka: 9.26 · 9.26±0.20(Predicted)
Farbe: White to off-white
InChI: 1S/C8H9N/c1-2-4-8-6-9-5-7(8)3-1/h1-4,9H,5-6H2
InChIKey: GWVMLCQWXVFZCN-UHFFFAOYSA-N
SMILES: C1NCc2ccccc12
CAS Datenbank: 496 · 496-12-8(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H315 (100%): 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 69 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Sicherheitsdaten

wgk: 3
hs_code: 29339980
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36
Speicherklasse: 10 - Combustible liquids

Chemie und Industrie

Anwendungen

BeschreibungIsoindoline can be considered as the “hydrogenated sister” of isoindole which is widespread in nature as heterocyclic core of alkaloids and antibiotics.

VerwendenIsoindoline is used to make a chiral diamine catalyst from L-proline for the asymmetric acylation of alcohols.1