4-tert-Butyl-3-hydroxy-2,6-xylylacetonitril

4-tert-Butyl-3-hydroxy-2,6-xylylacetonitrile

HCID 108756CAS 55699-10-0

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Grundinformationen

Standard-SMILES: Cc1cc(C(C)(C)C)c(O)c(C)c1CC#N
InChIKey: OUKJZHRCKQJXSU-UHFFFAOYSA-N
Summenformel: C14H19NO
Durchschnittliche Molmasse: 217,31 g/mol
Monoisotopische Masse: 217,14666423

Namen und Bezeichner

Bevorzugter Name: 4-tert-Butyl-3-hydroxy-2,6-xylylacetonitrile
IUPAC: 2-(4-tert-butyl-3-hydroxy-2,6-dimethylphenyl)acetonitrile
Lokaler Name: 4-tert-Butyl-3-hydroxy-2,6-xylylacetonitril
Englischer Name: 4-tert-Butyl-3-hydroxy-2,6-dimethylphenylacetonitrile
Summenformel: C14H19NO
Molmasse: 217.31

Namen und Synonyme

4-tert-Butyl-3-hydroxy-2,6-xylylacetonitrileEINECS 259-766-1EC 259-766-1RefChem:526808259-766-155699-10-02-(4-tert-butyl-3-hydroxy-2,6-dimethylphenyl)acetonitrileOxymetazoline EP Impurity E2-(4-(tert-Butyl)-3-hydroxy-2,6-dimethylphenyl)acetonitrile4-tert-Butyl-3-hydroxy-2,6-dimethylphenylacetonitrile(4-tert-butyl-3-hydroxy-2,6-dimethylphenyl)acetonitrile[4-(1,1-Dimethylethyl)-3-hydroxy-2,6-dimethylphenyl]acetonitrile

Weitere Namen anzeigen

Hydroxymethazoline EP Impurity EOxymetazoline Hydrochloride Impurity EOxymetazoline hydrochloride EP impurity E3,4-TERT-BUTYL-3-HYDROXY-2,6-XYLYLACETONITRILEOxymetazoline Impurity 5（Oxymetazoline EP Impurity E）

Oxymetazoline Hydrochloride Imp. E (EP); Oxymetazoline Imp. E (EP); [4-(1,1-Dimethylethyl)-3-hydroxy-2,6-dimethylphenyl]acetonitrile; Oxymetazoline Hydrochloride Impurity E; Oxymetazoline Impurity ESCHEMBL11460799DTXSID009710644-(1,1-Dimethylethyl)-3-hydroxy-2,6-dimethylbenzeneacetonitrile4-TERT-BUTYL-2,6-DIMETHYL-3-HYDROXY PHENYLACETONITRILEMFCD11707218AKOS022506381AS-93744

Datenbank-Bezeichner

CAS: 55699-10-0
PubChem CID: 108756
DTXSID: DTXSID00971064
EC Number: 259-766-1
Nikkaji: J296.473B

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 3,6
Polarare Oberfläche (TPSA): 44 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 2
Schwere Atome: 16
Formalladung: 0
Komplexität: 283

Physikochemische Eigenschaften

Schmelzpunkt: 125 °C · 125 °C(Solv: ethanol (64-17-5))
Siedepunkt: 341.3 · 341.3±37.0 °C(Predicted)
Dichte: 1.018 · 1.018±0.06 g/cm3(Predicted)
storage temp.: -20 °C · -20°C
Löslichkeit: Chloroform (Sparingly), Ethyl Acetate (Slightly, Heated, Sonicated)
Aggregatzustand: Solid
pka: 11.56 · 11.56±0.28(Predicted)
Farbe: White to Pale Yellow
Major Application: pharmaceutical small molecule
InChI: 1S/C14H19NO/c1-9-8-12(14(3,4)5)13(16)10(2)11(9)6-7-15/h8,16H,6H2,1-5H3
InChIKey: OUKJZHRCKQJXSU-UHFFFAOYSA-N
SMILES: N#CCc1c(c(c(cc1C)C(C)(C)C)O)C

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 3 Einträge

H411 (99.1%): Toxic to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]

P273, P391, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 107 reports by companies from 2 notifications to the ECHA C&L Inventory.

Gefahrenhinweise

Regulatory InformationStatus: Active Update: 30-07-2015 https://echa.europa.eu/registration-dossier/-/registered-dossier/11381

Hazard Classes and CategoriesAquatic Chronic 2 (99.1%)

Sicherheitsdaten

wgk: WGK 2
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Aquatic Chronic 2

Chemie und Industrie

Anwendungen

Verwenden4-tert-Butyl-3-hydroxy-2,6-dimethylphenylacetonitrile is an impurity of Oxymetazoline (O876470), a vasoconstrictor used as a nasal decongestant.