7-hydroxy-2-methyl-2,3-dihydro-1H-isoindol-1-one

HCID 58522544

Notizen Reaktionen

Teilstruktursuche Ähnliche Strukturen suchen

Grundinformationen

CAS: 1033809-93-6
Standard-SMILES: CN1Cc2cccc(O)c2C1=O
InChIKey: YQIQCEXITGSZDR-UHFFFAOYSA-N
Summenformel: C9H9NO2
Durchschnittliche Molmasse: 163,17 g/mol

Namen und Bezeichner

Bevorzugter Name: 7-hydroxy-2-methyl-2,3-dihydro-1H-isoindol-1-one
IUPAC: 7-hydroxy-2-methyl-3H-isoindol-1-one
Englischer Name: 2,3-dihydro-7-hydroxy-2-Methyl-1H-Isoindol-1-one
Summenformel: C9H9NO2
Molmasse: 163.17

Namen und Synonyme

1033809-93-67-hydroxy-2-methyl-2,3-dihydro-1H-isoindol-1-oneRefChem:546536807-878-17-hydroxy-2-methylisoindolin-1-one7-hydroxy-2-methyl-3H-isoindol-1-oneMFCD247197347-hydroxy-2-methyl-2,3-dihydroisoindol-1-oneSCHEMBL13553392,3-DIHYDRO-7-HYDROXY-2-METHYL-1H-ISOINDOL-1-ONEYQIQCEXITGSZDR-UHFFFAOYSA-NNCGC01453245-01

Weitere Namen anzeigen

1H-Isoindol-1-one, 2,3-dihydro-7-hydroxy-2-methyl-

DA-35639SY337393F971037-hydroxy-2-methyl-2,3-dihydro-isoindol-1-oneEN300-7909374F553929Z1513855639

Datenbank-Bezeichner

CAS: 1033809-93-6
PubChem CID: 58522544
EC Number: 807-878-1

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,2
Polarare Oberfläche (TPSA): 40,5 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 0
Schwere Atome: 12
Formalladung: 0
Komplexität: 205

Physikochemische Eigenschaften

Siedepunkt: 366.1 · 366.1±42.0 °C(Predicted)
Dichte: 1.31 · 1.310±0.06 g/cm3(Predicted)
storage temp.: 2 · 2-8°C, stored under nitrogen
pka: 8.39 · 8.39±0.20(Predicted)
InChI: InChI=1S/C9H9NO2/c1-10-5-6-3-2-4-7(11)8(6)9(10)12/h2-4,11H,5H2,1H3
InChIKey: YQIQCEXITGSZDR-UHFFFAOYSA-N
SMILES: C1(=O)C2=C(C=CC=C2O)CN1C

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

This chemical does not meet GHS hazard criteria for 33.3% (1 of 3) of reports.

Warning

H302 (66.7%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, 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 3 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.