Grundinformationen
- Standard-SMILES
O=C1NCc2ccccc21- InChIKey
PXZQEOJJUGGUIB-UHFFFAOYSA-N- Summenformel
- C8H7NO
- Durchschnittliche Molmasse
- 133,15 g/mol
- Monoisotopische Masse
- 133,05276384
Überblick
Isoindolin-1-one is a member of the class of isoindoles that is 2,3-dihydro-1H-isoindole in which the hydrogens at positon 1 are replaced by an oxo group. It is a member of isoindoles and a gamma-lactam.
Namen und Bezeichner
- Bevorzugter Name
- Phthalimidine
- IUPAC
- 2,3-dihydroisoindol-1-one
- Englischer Name
- Isoindolin-1-one
- Summenformel
- C8H7NO
- Molmasse
- 133.15
Namen und Synonyme
480-91-1Phthalimidine1-Isoindolinoneisoindolinone1H-Isoindol-1-one, 2,3-dihydro-41DB5814ALNSC-36893,4-BENZOPYRROLIDONENSC 3689RefChem:863046DTXCID70122389806-895-1
Weitere Namen anzeigen
oxisoindole2H-Isoindol-1(3H)-oneIsoindolin-1-One(WX619030)1,3-Dihydro-2H-isoindole-1-one
1H-Isoindole-1,3(2H)-dione, 4,5-dihydro-51938-01-3DTXSID10199898isoindolin-1-one2,3-DIHYDRO-1H-ISOINDOL-1-ONE2,3-dihydroisoindol-1-oneMFCD030859391-oxo-isoindoline
Datenbank-Bezeichner
- CAS
480-91-1- PubChem CID
- 10199
- DTXSID
DTXSID30197391- ChEMBL
CHEMBL79350- ChEBI
CHEBI:74235- UNII
- 41DB5814AL
- EC Number
- 806-895-1
- Nikkaji
- J6.170K
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 0,8
- Polarare Oberfläche (TPSA)
- 29,1 Ų
- H-Brücken-Donoren
- 1
- H-Brücken-Akzeptoren
- 1
- Frei drehbare Bindungen
- 0
- Schwere Atome
- 10
- Formalladung
- 0
- Komplexität
- 155
Experimentelle und physikochemische Eigenschaften
SpringerMaterials PropertiesChemical shift
Physikochemische Eigenschaften
- Schmelzpunkt
- 149 to · 149.0 to 153.0 °C
- Siedepunkt
- 337 °C · 337°C(lit.)
- Dichte
- 1.1475 · 1.1475 (rough estimate)
- Brechungsindex
- 1.5282 · 1.5282 (estimate)
- storage temp.
- Sealed in dry,Room Temperature
- Aggregatzustand
- powder to crystal
- pka
- 14.86 · 14.86±0.20(Predicted)
- Farbe
- White to Light yellow
- InChI
- InChI=1S/C8H7NO/c10-8-7-4-2-1-3-6(7)5-9-8/h1-4H,5H2,(H,9,10)
- InChIKey
- PXZQEOJJUGGUIB-UHFFFAOYSA-N
- SMILES
- C1(=O)C2=C(C=CC=C2)CN1
Sicherheit und Regulatorisches
GHS-Klassifizierung
GHS Classification
Warning
H302 (14.3%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 7 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. 4 (14.3%)
Sicherheitsdaten
- wgk
- WGK 3
- hs_code
- 2925199590
- risk_code
- 36
- hazard_code
- Xi
- safety_code
- 26
- hazard_class
- IRRITANT
- Speicherklasse
- 11 - Combustible Solids
- Hazard Classifications
- Eye Irrit. 2
Chemie und Industrie
Vor- und nachgelagerte Produkte
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Ergänzende Hinweise
DefinitionChEBI: A member of the class of isoindoles that is 2,3-dihydro-1H-isoindole in which the hydrogens at positon 1 are replaced by an oxo group.
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