2-(4-tert-Butyl-3-hydroxy-2,6-dimethylphenyl)acetic acid

HCID 20345905CAS 55699-12-2

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Grundinformationen

Standard-SMILES: Cc1cc(C(C)(C)C)c(O)c(C)c1CC(=O)O
InChIKey: SZKABAZTVCKJNT-UHFFFAOYSA-N
Summenformel: C14H20O3
Durchschnittliche Molmasse: 236,31 g/mol

Namen und Bezeichner

Bevorzugter Name: 2-(4-tert-Butyl-3-hydroxy-2,6-dimethylphenyl)acetic acid
IUPAC: 2-(4-tert-butyl-3-hydroxy-2,6-dimethylphenyl)acetic acid
Englischer Name: 2-(4-tert-Butyl-3-hydroxy-2,6-dimethylphenyl)acetic acid
Summenformel: C14H20O3
Molmasse: 236.31

Namen und Synonyme

55699-12-22-(4-tert-Butyl-3-hydroxy-2,6-dimethylphenyl)acetic acidOxymetazoline EP Impurity D2-(4-(tert-Butyl)-3-hydroxy-2,6-dimethylphenyl)acetic acid4-tert-Butyl-2,6-dimethyl-3-hydroxyphenylacetic Acid[4-(1,1-Dimethylethyl)-3-hydroxy-2,6-dimethylphenyl]acetic AcidOxymetazoline Hydrochloride Imp. D (EP); Oxymetazoline Imp. D (EP); [4-(1,1-Dimethylethyl)-3-hydroxy-2,6-dimethylphenyl]acetic Acid; Oxymetazoline Hydrochloride Impurity D; Oxymetazoline Impurity D4-t-butyl-2,6-dimethyl-3-hydroxyphenyl acetic acidSCHEMBL11315628SZKABAZTVCKJNT-UHFFFAOYSA-NFCA69912Benzeneacetic acid, 4-(1,1-dimethylethyl)-3-hydroxy-2,6-dimethyl-

Weitere Namen anzeigen

Oxymetazoline hydrochloride EP impurity DOxymetazoline EP ImpurityHydroxymethazoline EP Impurity D[4-(1,1-Dimethylethyl)-3-hydroxy-2,Oxymetazoline Hydrochloride Impurity DOxymetazoline Impurity 4（Oxymetazoline EP Impurity D）4-(1,1-Dimethylethyl)-3-hydroxy-2,6-dimethylbenzeneacetic Acid

MFCD11100006DB-3167754-tert.-Butyl- 2,6-dimethyl-3-hydroxyphenylacetic acid4-tert.-Butyl-2,6-dimethyl-3-hydroxyphenylacetic acid2-(4-(tert-Butyl)-3-hydroxy-2,6-dimethylphenyl)aceticacid2-(4-tert-butyl-3-hydroxy-2,6-dimethyl-phenyl)acetic acid

Datenbank-Bezeichner

CAS: 55699-12-2
PubChem CID: 20345905
EC Number: 641-888-5

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 3,4
Polarare Oberfläche (TPSA): 57,5 Å²
H-Brücken-Donoren: 2
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 3
Schwere Atome: 17
Formalladung: 0
Komplexität: 280

Physikochemische Eigenschaften

Schmelzpunkt: 165 · 165-167°C
Siedepunkt: 370.5 · 370.5±37.0 °C(Predicted)
Dichte: 1.101 · 1.101±0.06 g/cm3(Predicted)
storage temp.: Refrigerator
Löslichkeit: Chloroform (Slightly), Methanol (Slightly)
pka: 4.33 · 4.33±0.10(Predicted)
Aggregatzustand: Solid
Farbe: White to Pale Yellow
Major Application: pharmaceutical small molecule
InChI: 1S/C14H20O3/c1-8-6-11(14(3,4)5)13(17)9(2)10(8)7-12(15)16/h6,17H,7H2,1-5H3,(H,15,16)
InChIKey: SZKABAZTVCKJNT-UHFFFAOYSA-N
SMILES: CC1=C(O)C(C(C)(C)C)=CC(C)=C1CC(O)=O

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P264, P270, P301+P317, P330, 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.

Sicherheitsdaten

wgk: WGK 3
Speicherklasse: 11 - Combustible Solids

Chemie und Industrie

Anwendungen

Verwenden2-(4-tert-Butyl-3-hydroxy-2,6-dimethylphenyl)acetic acid is an impurity of Oxymetazoline (O876470), a vasoconstrictor used as a nasal decongestant.