3-Methyloxindole

HCID 150923CAS 1504-06-9

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Grundinformationen

Standard-SMILES: CC1C(=O)Nc2ccccc21
InChIKey: BBZCPUCZKLTAJQ-UHFFFAOYSA-N
Summenformel: C9H9NO
Durchschnittliche Molmasse: 147,17 g/mol

Überblick

3-methyloxindole is a member of the class of oxindoles that is oxindole (1,3-dihydro-2H-indol-2-one) in which one of the hydrogens at position 3 has been replaced by a methyl group. It is a member of oxindoles and a methylindole.

Namen und Bezeichner

Bevorzugter Name: 3-Methyloxindole
IUPAC: 3-methyl-1,3-dihydroindol-2-one
Englischer Name: 3-METHYLOXINDOLE
Summenformel: C9H9NO
Molmasse: 147.17

Namen und Synonyme

3-Methyloxindole1504-06-93-methyl-1,3-dihydroindol-2-one3-Methyl-2-indolinone2H-Indol-2-one, 1,3-dihydro-3-methyl-1,3-dihydro-3-methyl-2H-Indol-2-one3-methyl-1,3-dihydro-2H-indol-2-oneM6O509COF9CHEBI:17397J70.978FC02366RefChem:503666

Weitere Namen anzeigen

3-Methyloxyindole3-METHYLOXINDOLE 96%3-METHYLOXINDOLE 963-Methyl-indol-2-one3-Methylhydroxyindole3-Methyl-d3-2-oxindole

3-Methylindolin-2-one3-Methyl-2-oxindole3-methyl-2,3-dihydro-1H-indol-2-oneMFCD040373703-methyl-1,3-dihydro-indol-2-one3-Methyl-3H-indol-2-ol3-METHYL-1H-INDOL-2(3H)-ONESCHEMBL260994

Datenbank-Bezeichner

CAS: 1504-06-9
PubChem CID: 150923
DTXSID: DTXSID30933933
ChEBI: CHEBI:17397
UNII: M6O509COF9
EC Number: 963-749-0
Nikkaji: J70.978F

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,3
Polarare Oberfläche (TPSA): 29,1 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 1
Frei drehbare Bindungen: 0
Schwere Atome: 11
Formalladung: 0
Komplexität: 178

Experimentelle und physikochemische Eigenschaften

Collision Cross Section · 2 Einträge

130.4 Å² [M+H]+ [CCS Type: DT; Method: single field calibrated with ESI Low Concentration Tuning Mix (Agilent)]

130.8 Å² [M+H]+

Physikochemische Eigenschaften

Schmelzpunkt: 117 · 117-121 °C(lit.)
Siedepunkt: 279.3 · 279.3±29.0 °C(Predicted)
Dichte: 1.123 · 1.123±0.06 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
Löslichkeit: Chloroform (Slightly), Ethanol (Slightly), Methanol (Slightly)
Aggregatzustand: Solid
pka: 14.81 · 14.81±0.40(Predicted)
Farbe: Light Beige to Beige
Wasserlöslichkeit: Insoluble in water.
InChI: 1S/C9H9NO/c1-6-7-4-2-3-5-8(7)10-9(6)11/h2-6H,1H3,(H,10,11)
InChIKey: BBZCPUCZKLTAJQ-UHFFFAOYSA-N
SMILES: CC1C(=O)Nc2ccccc12
CAS Datenbank: 1504 · 1504-06-9

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)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.