1H-indol-4-ol
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Grundinformationen
- CAS
2380-94-1- Standard-SMILES
Oc1cccc2[nH]ccc12- InChIKey
NLMQHXUGJIAKTH-UHFFFAOYSA-N- Summenformel
- C8H7NO
- Durchschnittliche Molmasse
- 133,15 g/mol
- Monoisotopische Masse
- 133,05276384
Überblick
4-hydroxyindole is a member of the class of hydroxyindoles that is 1H-indole substituted by a hydroxy group at position 4. It is a member of phenols and a member of hydroxyindoles.
Namen und Bezeichner
- Bevorzugter Name
- 1H-indol-4-ol
- IUPAC
- 1H-indol-4-ol
- Englischer Name
- 4-Hydroxyindole
- Summenformel
- C8H7NO
- Molmasse
- 133.15
Namen und Synonyme
4-Hydroxyindole2380-94-11H-Indol-4-olDTXSID30576961W4VD9085VDTXCID4031485CHEBI:24702RefChem:99330219-177-24-IndololIndol-4-ol4-hydroxy-1h-indole
Weitere Namen anzeigen
4-Hdroxyindole1H-INDOLE-4-OL4-HydroxyindoL4-Hydroxxyindole4-Hydroxylndole
MFCD00005667UNII-1W4VD9085V4-Hydroxyindole, 99%EINECS 219-177-24-HYDROXYINDOLE [USP-RS]STK802156CCG-214548AC-5462
Datenbank-Bezeichner
- CAS
2380-94-1- PubChem CID
- 75421
- DTXSID
DTXSID3057696- ChEMBL
CHEMBL446571- ChEBI
CHEBI:24702- UNII
- 1W4VD9085V
- EC Number
- 219-177-2
- Nikkaji
- J26.871B
Eigenschaften
Berechnete StruktureigenschaftenWird ergänzt
- XLogP
- 2,4
- Polarare Oberfläche (TPSA)
- 36 Ų
- H-Brücken-Donoren
- 2
- H-Brücken-Akzeptoren
- 1
- Frei drehbare Bindungen
- 0
- Schwere Atome
- 10
- Formalladung
- 0
- Komplexität
- 126
Experimentelle und physikochemische Eigenschaften
Chemical ClassesNitrogen Compounds -> Indoles
CosmeticsHair dyeing
Physical DescriptionGrey crystalline solid; [Sigma-Aldrich MSDS]
Physikochemische Eigenschaften
- Schmelzpunkt
- 97 · 97-99 °C(lit.)
- Siedepunkt
- 245.66 °C · 245.66°C (rough estimate)
- Dichte
- 1.1475 · 1.1475 (rough estimate)
- Dampfdruck
- 0.019 Pa · 0.019Pa at 25℃
- Brechungsindex
- 1.526 · 1.5260 (estimate)
- storage temp.
- 0 · 0-6°C
- Löslichkeit
- DMSO (Slightly), Methanol (Slightly)
- Aggregatzustand
- Solid
- pka
- 9.89 · 9.89±0.40(Predicted)
- Farbe
Sicherheit und Regulatorisches
Sicherheitsangaben dienen nur zur Orientierung und ersetzen weder das Sicherheitsdatenblatt (SDB) des Lieferanten noch geltende Vorschriften oder eine fachliche Bewertung.
GHS-Klassifizierung
GHS Classification
Warning
H315 (98%): 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 51 reports by companies from 10 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Gefahrenhinweise
Regulatory Information
Chemical: 1H-Indol-4-ol
Status: Active Update: 10-12-2020 https://echa.europa.eu/registration-dossier/-/registered-dossier/24224
1H-Indol-4-ol: Does not have an individual approval but may be used under an appropriate group standard
Hazards SummaryAn irritant; [Sigma-Aldrich MSDS] See Indole.
Hazard Classes and CategoriesSkin Irrit. 2 (98%)
Sicherheitsdaten
- wgk
- 3
- hs_code
- 29339900
- risk_code
- 36/37/38
- hazard_code
- Xi
- hazard_note
- Irritant
- safety_code
- 26-36-37/39
- hazard_class
- IRRITANT, KEEP COLD
- Speicherklasse
- 11 - Combustible Solids
- Hazard Classifications
Chemie und Industrie
Verwendung und Herstellung
Use ClassificationCosmetics -> Hair dyeing
Anwendungen
Verwenden4-Hydroxyindole is a Pindolol (P468000) impurity, which is a mixed adrenergic blocker and serotonin 5HT1A-receptor antagonist.
Darstellung
synthetischeSynthesis of 4-hydroxyindole: Using resorcinol as raw material, 4-oxotetrahydrocoumarone carboxylic acid is prepared by isomerization, catalytic hydrogenation, and cyclization with ethyl bromopyruvate. It was added to methanol solution saturated with ammonia, and the reaction was heated in an autoclave to generate 4-oxotetrahydroindole. Finally, 4-hydroxyindole is obtained by dehydrogenation and isomerization.
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