4-Brom-2,6-di-tert-butylphenol

4-Bromo-2,6-di-tert-butylphenol

HCID 70829CAS 1139-52-2

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Grundinformationen

Standard-SMILES: CC(C)(C)c1cc(Br)cc(C(C)(C)C)c1O
InChIKey: SSQQUEKFNSJLKX-UHFFFAOYSA-N
Summenformel: C14H21BrO
Durchschnittliche Molmasse: 285,22 g/mol
Monoisotopische Masse: 284,07757739

Namen und Bezeichner

Bevorzugter Name: 4-Bromo-2,6-di-tert-butylphenol
IUPAC: 4-bromo-2,6-ditert-butylphenol
Lokaler Name: 4-Brom-2,6-di-tert-butylphenol
Englischer Name: 4-Bromo-2,6-di-tert-butylphenol
Summenformel: C14H21BrO
Molmasse: 285.22

Namen und Synonyme

4-Bromo-2,6-di-tert-butylphenol1139-52-2Phenol, 4-bromo-2,6-bis(1,1-dimethylethyl)-4-BROMO-2,6-DI-T-BUTYLPHENOLPhenol, 4-bromo-2,6-di-tert-butyl-EINECS 214-521-8DTXSID701506075-BROMO,1,3-DITERT.BUTYL,2-HYDROXY-BENZENENSC 984062,6-Bis(1,1-dimethylethyl)-4-bromophenolRefChem:98032DTXCID9073098

Weitere Namen anzeigen

Probucol ImpurityProbucol Impurity 224-BROMO-2,6-DI-TERT-PHENOL4-Bromo-2,6-di-tert-butylphenol 98%4-Bromo-2,6-di-tert-butylphenol,98%4-Bromo-2,6-di-tert-butylphenol >

214-521-8InChI=1/C14H21BrO/c1-13(2,3)10-7-9(15)8-11(12(10)16)14(4,5)6/h7-8,16H,1-6HSSQQUEKFNSJLKX-UHFFFAOYSA-N2,6-Di-tert-butyl-4-bromophenol4-bromo-2,6-ditert-butylphenolMFCD000515982,6-bis(tert-butyl)-4-bromophenol4-bromo-2,6-ditertbutylphenol

Datenbank-Bezeichner

CAS: 1139-52-2
PubChem CID: 70829
DTXSID: DTXSID70150607
ChEMBL: CHEMBL389620
EC Number: 214-521-8
Nikkaji: J203.393C

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 5,6
Polarare Oberfläche (TPSA): 20,2 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 1
Frei drehbare Bindungen: 2
Schwere Atome: 16
Formalladung: 0
Komplexität: 212

Experimentelle und physikochemische Eigenschaften

SpringerMaterials Properties13C nuclear magnetic resonance spectrum

Endocrine DisruptorsPotential endocrine disrupting compound

Physikochemische Eigenschaften

Schmelzpunkt: 78 · 78-83 °C (dec.)(lit.)
Siedepunkt: 128 °C · 128 °C / 4mmHg
Dichte: 1.2457 · 1.2457 (rough estimate)
Brechungsindex: 1.513 · 1.5130 (estimate)
storage temp.: Inert atmosphere,Room Temperature
Löslichkeit: soluble in Methanol
Aggregatzustand: powder to crystal
pka: 11.23 · 11.23±0.40(Predicted)
Farbe: White to Orange to Green
BRN: 2051052 · 2051052
InChI: 1S/C14H21BrO/c1-13(2,3)10-7-9(15)8-11(12(10)16)14(4,5)6/h7-8,16H,1-6H3
InChIKey: SSQQUEKFNSJLKX-UHFFFAOYSA-N
SMILES: CC(C)(C)c1cc(Br)cc(c1O)C(C)(C)C
CAS Datenbank: 1139 · 1139-52-2(CAS DataBase Reference)

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)

Aggregated GHS information provided per 46 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Sicherheitsdaten

wgk: 3
hs_code: 29081990
risk_code: 36/37/38
hazard_code: Xi
hazard_note: Irritant
safety_code: 26-36-37/39
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3

Chemie und Industrie

Anwendungen · 1 Eintrag

Verwenden4-Bromo-2,6-di-tert-butylphenol may be used in the following studies:As a terminating comonomer phenol in the phase transfer catalyzed (PTC) polymerization of 4-bromo-2,6-dimethylphenol.Synthesis of 1,1-[1,10-decanediylbis(oxy)]bis[(2,6-ditertbutyl-4-bromo)benzene], a monomer, which forms poly(p-phenylenevinylene) derivatives by reaction with 1,10-dibromodecane.As a reactant in the synthesis of 2,6-di-tert-butyl-phenolnorbornene (NArOH), a norbornene comonomer bearing an antioxidant hindered phenol.As a catalyst with methyl aluminium to form methylaluminum bis(4-bromo-2,6-di-tert-butylphenoxide) (MABR) which may be utilized for the transformation of various epoxides to carbonyl compounds.