2-Oxindole-5-carboxylic acid

HCID 2773318CAS 102359-00-2

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Grundinformationen

Standard-SMILES: O=C1Cc2cc(C(=O)O)ccc2N1
InChIKey: LLLKBUWXODIMEW-UHFFFAOYSA-N
Summenformel: C9H7NO3
Durchschnittliche Molmasse: 177,16 g/mol
Monoisotopische Masse: 177,04259308

Namen und Bezeichner

Bevorzugter Name: 2-Oxindole-5-carboxylic acid
IUPAC: 2-oxo-1,3-dihydroindole-5-carboxylic acid
Englischer Name: 5-Carboxyoxindole
Summenformel: C9H7NO3
Molmasse: 177.16

Namen und Synonyme

2-OXINDOLE-5-CARBOXYLIC ACIDRefChem:477581816-078-15-Carboxyoxindole102359-00-22-oxoindoline-5-carboxylic acid2-oxo-2,3-dihydro-1H-indole-5-carboxylic acid1H-INDOLE-5-CARBOXYLIC ACID, 2,3-DIHYDRO-2-OXO-2-oxo-1,3-dihydroindole-5-carboxylic AcidMFCD034119615-Carboxy-2-oxindole5-carboxyoxindol

Weitere Namen anzeigen

RARECHEM AL BO 09835-Carboxyindol-2-one5-Carboxyoxindole 97%5-Carboxyl-2-oxindole2-Oxindole-5-carboxylic a...2-Oxindole-5-carboxylic acid 97%

OXINDOLE-5-CARBOXYLIC ACID5-Carboxy-2-oxiSCHEMBL6888902-oxoindoline-5-carboxylicacidorb3022712DTXSID10378368TPL0320LLLKBUWXODIMEW-UHFFFAOYSA-N

Datenbank-Bezeichner

CAS: 102359-00-2
PubChem CID: 2773318
DTXSID: DTXSID10378368
EC Number: 816-078-1

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 0,7
Polarare Oberfläche (TPSA): 66,4 Å²
H-Brücken-Donoren: 2
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 1
Schwere Atome: 13
Formalladung: 0
Komplexität: 251

Physikochemische Eigenschaften

Schmelzpunkt: 310 · 310-316°C
Siedepunkt: 459.8 · 459.8±45.0 °C(Predicted)
Dichte: 1.433 · 1.433±0.06 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
Löslichkeit: DMSO (Slightly), Methanol (Slightly, Heated)
Aggregatzustand: Solid
pka: 4.19 · 4.19±0.20(Predicted)
Farbe: Off-White to Light Orange
InChI: InChI=1S/C9H7NO3/c11-8-4-6-3-5(9(12)13)1-2-7(6)10-8/h1-3H,4H2,(H,10,11)(H,12,13)
InChIKey: LLLKBUWXODIMEW-UHFFFAOYSA-N
SMILES: N1C2=C(C=C(C(O)=O)C=C2)CC1=O
CAS Datenbank: 102359 · 102359-00-2(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

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

P261, P264, P264+P265, P270, P271, P272, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P333+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.