4-Bromo-2,6-di-tert-butylphenol (HCID 70829)

名称と識別子

優先名称: 4-Bromo-2,6-di-tert-butylphenol
IUPAC: 4-bromo-2,6-ditert-butylphenol
現地名: 4-ブロモ-2,6-ジ-tert-ブチルフェノール
英語名: 4-Bromo-2,6-di-tert-butylphenol
分子式: C14H21BrO
分子量: 285.22

名称と別名

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

名称をさらに表示

4-ブロモ-2,6-ジ-tert-ブチルフェノール4-ブロモ-2,6-ビス(1,1-ジメチルエチル)フェノール2,6-ジ-tert-ブチル-4-ブロモフェノール4-ブロモ-2,6-ジ-T-ブチルフェノール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

データベース識別子

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

物性

構造計算による物性

XLogP: 5.6
極性表面積: 20.2 Å²
水素結合供与体数: 1
水素結合受容体数: 1
回転可能結合数: 2
重原子数: 16
形式電荷: 0
複雑度: 212

実験および物理化学的性質

SpringerMaterials Properties13C nuclear magnetic resonance spectrum

Endocrine DisruptorsPotential endocrine disrupting compound

物理化学的性質

融点: 78 · 78-83 °C (dec.)(lit.)
沸点: 128 °C · 128 °C / 4mmHg
比重(密度): 1.2457 · 1.2457 (rough estimate)
屈折率: 1.513 · 1.5130 (estimate)
貯蔵温度: Inert atmosphere,Room Temperature
溶解性: soluble in Methanol
外見: powder to crystal
酸解離定数(Pka): 11.23 · 11.23±0.40(Predicted)
色: 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 データベース: 1139 · 1139-52-2(CAS DataBase Reference)

化学的性質

化学的特性yellow to brown crystals

安全と法規制

GHS分類

GHS Classification · 4 件

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.

危険有害性情報

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

安全データ

wgk: 3
hs_code: 29081990
risk_code: 36/37/38
hazard_code: Xi
hazard_note: Irritant
safety_code: 26-36-37/39
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
ストレージクラス: 11 - Combustible Solids

化学と産業

応用分野 · 3 件

用途有機合成原料。

使用4-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.

一般的な説明4-Bromo-2,6-di-tert-butylphenol is a 4-substituted-2,6-di-tert-butylphenol. It is synthesized by the bromination of 2,6-di-tert-butylphenol. The structure was confirmed by 1H NMR. Its photolysis reaction in benzene solution has been investigated. The photochemical reaction of 4-bromo-2,6-di-tert-butylphenol single crystals doped with 2,6-di-tert-butyl-p-quinone has been studied by EPR spectroscopy.