4-ブロモ-2,6-ジ-tert-ブチルフェノール
4-Bromo-2,6-di-tert-butylphenol
基本情報
- CAS
1139-52-2- 標準SMILES
CC(C)(C)c1cc(Br)cc(C(C)(C)C)c1O- InChIKey
SSQQUEKFNSJLKX-UHFFFAOYSA-N- 分子式
- C14H21BrO
- 平均分子量
- 285.22 g/mol
- 単同位体質量
- 284.07757739
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 Ų
- 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
安全と法規制
安全情報は参考情報です。供給元の安全データシート（SDS）、適用法令、専門家による評価に代わるものではありません。
GHS分類
GHS Classification
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
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.
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