2-溴-4,6-二-叔-丁基苯酚 | 20834-61-1

• 物质功能分类: 化学试剂 - 有机试剂 - 芳烃
• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 中文名称: 2-溴-4,6-二-叔-丁基苯酚
• 中文别名: 2-溴-4,6-二叔丁基苯酚
• 英文名称: 2-Bromo-4,6-di-tert-butylphenol
• 英文别名: 2-bromo-4,6-ditert-butylphenol
• CAS: 20834-61-1
• 化学式: C₁₄H₂₁BrO
• mdl: MFCD00051597
• 分子量: 285.224
• InChiKey: DIWZVAHZEOFSLS-UHFFFAOYSA-N

物化性质

• 熔点：
  56 °C
• 沸点：
  141-142 °C
• 密度：
  1.201±0.06 g/cm3(Predicted)
• 稳定性/保质期：
  如果遵照规格使用和储存，则不会分解。请避免接触氧化物。

计算性质

• 辛醇/水分配系数(LogP)：
  5.6
• 重原子数：
  16
• 可旋转键数：
  2
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.571
• 拓扑面积：
  20.2
• 氢给体数：
  1
• 氢受体数：
  1

安全信息

• 危险品标志：
  T
• 安全说明：
  S22,S26,S36/37/39,S45
• 危险类别码：
  R23/24/25,R36/37/38
• 海关编码：
  2908199090
• 包装等级：
  III
• 危险类别：
  6.1
• 危险品运输编号：
  2811
• 危险性防范说明：
  P261,P305+P351+P338
• 危险性描述：
  H315,H319,H335
• 储存条件：
  请将贮藏器密封，并将其放入一个紧密封装的容器中。建议存放在阴凉、干燥的地方。

SDS

Name:	2-Bromo-4 6-di-tert-butylphenol 97% Material Safety Data Sheet
Synonym:
CAS:	20834-61-1

Section 1 - Chemical Product MSDS Name:2-Bromo-4 6-di-tert-butylphenol 97% Material Safety Data Sheet
Synonym:

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Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
20834-61-1	2-Bromo-4,6-di-tert-butylphenol	97%	unlisted

Hazard Symbols: XI
Risk Phrases: 36/37/38

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Section 3 - HAZARDS IDENTIFICATION
EMERGENCY OVERVIEW
Irritating to eyes, respiratory system and skin.
Potential Health Effects
Eye:
Causes eye irritation.
Skin:
Causes skin irritation. May be harmful if absorbed through the skin.
Ingestion:
May cause irritation of the digestive tract. May be harmful if swallowed.
Inhalation:
Causes respiratory tract irritation. May be harmful if inhaled.
Chronic:
Not available.

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Section 4 - FIRST AID MEASURES
Eyes: Flush eyes with plenty of water for at least 15 minutes, occasionally lifting the upper and lower eyelids. Get medical aid.
Skin:
Get medical aid. Flush skin with plenty of water for at least 15 minutes while removing contaminated clothing and shoes.
Ingestion:
Get medical aid. Wash mouth out with water.
Inhalation:
Remove from exposure and move to fresh air immediately. If not breathing, give artificial respiration. If breathing is difficult, give oxygen. Get medical aid.
Notes to Physician:
Treat symptomatically and supportively.

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Section 5 - FIRE FIGHTING MEASURES
General Information:
As in any fire, wear a self-contained breathing apparatus in pressure-demand, MSHA/NIOSH (approved or equivalent), and full protective gear.
Extinguishing Media:
Use water spray, dry chemical, carbon dioxide, or chemical foam.

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Section 6 - ACCIDENTAL RELEASE MEASURES
General Information: Use proper personal protective equipment as indicated in Section 8.
Spills/Leaks:
Vacuum or sweep up material and place into a suitable disposal container.

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Section 7 - HANDLING and STORAGE
Handling:
Avoid breathing dust, vapor, mist, or gas. Avoid contact with skin and eyes.
Storage:
Store in a cool, dry place. Store in a tightly closed container.

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Section 8 - EXPOSURE CONTROLS, PERSONAL PROTECTION
Engineering Controls:
Facilities storing or utilizing this material should be equipped with an eyewash facility and a safety shower. Use adequate ventilation to keep airborne concentrations low.
Exposure Limits CAS# 20834-61-1: Personal Protective Equipment Eyes: Not available.
Skin:
Wear appropriate protective gloves to prevent skin exposure.
Clothing:
Wear appropriate protective clothing to prevent skin exposure.
Respirators:
Follow the OSHA respirator regulations found in 29 CFR 1910.134 or European Standard EN 149. Use a NIOSH/MSHA or European Standard EN 149 approved respirator if exposure limits are exceeded or if irritation or other symptoms are experienced.

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Section 9 - PHYSICAL AND CHEMICAL PROPERTIES

Physical State: Solid
Color: tan
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 50 - 53 deg C
Autoignition Temperature: Not available.
Flash Point: Not available.
Explosion Limits, lower: Not available.
Explosion Limits, upper: Not available.
Decomposition Temperature:
Solubility in water:
Specific Gravity/Density:
Molecular Formula: C14H21BrO
Molecular Weight: 285

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Section 10 - STABILITY AND REACTIVITY
Chemical Stability:
Not available.
Conditions to Avoid:
Incompatible materials.
Incompatibilities with Other Materials:
Strong oxidizing agents, acid chlorides, bases.
Hazardous Decomposition Products:
Carbon monoxide, carbon dioxide, hydrogen bromide.
Hazardous Polymerization: Not available.

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Section 11 - TOXICOLOGICAL INFORMATION
RTECS#:
CAS# 20834-61-1 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
2-Bromo-4,6-di-tert-butylphenol - Not listed by ACGIH, IARC, or NTP.

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Section 12 - ECOLOGICAL INFORMATION

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Section 13 - DISPOSAL CONSIDERATIONS
Dispose of in a manner consistent with federal, state, and local regulations.

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Section 14 - TRANSPORT INFORMATION

IATA
No information available.
IMO
No information available.
RID/ADR
No information available.

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Section 15 - REGULATORY INFORMATION

European/International Regulations
European Labeling in Accordance with EC Directives
Hazard Symbols: XI
Risk Phrases:
R 36/37/38 Irritating to eyes, respiratory system
and skin.
Safety Phrases:
S 26 In case of contact with eyes, rinse immediately
with plenty of water and seek medical advice.
S 37/39 Wear suitable gloves and eye/face
protection.
WGK (Water Danger/Protection)
CAS# 20834-61-1: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 20834-61-1 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 20834-61-1 is not listed on the TSCA inventory.
It is for research and development use only.

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SECTION 16 - ADDITIONAL INFORMATION
N/A

反应信息

• 作为反应物：
  描述：

  2-溴-4,6-二-叔-丁基苯酚 在 四(三苯基膦)钯 、 正丁基锂 、 sodium carbonate 作用下， 以 甲醇 、 乙醚 、 正己烷 、 甲苯 为溶剂， 反应 90.0h， 生成 6,6′-di(3,5-di-tert-butyl-2-hydroxybenzene)-2,2′-bipyridine
  参考文献：
  名称：

  铁席夫碱络合物电催化还原CO 2生成甲酸酯

  摘要：

  6,6'-二（3,5-二叔丁基-2-羟基苯）-2,2'-联吡啶（Fe（tbu dhbpy报道了在电化学还原条件下的）Cl）。在二氧化碳的存在下（CO 2在无水的条件下）N，N-二甲基甲酰胺（DMF），该复合物介导2E - CO两个当量的还原性歧化2到一氧化碳（CO）和碳酸（CO 3 2-）。在CO 2下添加苯酚（PhOH）作为质子源时饱和时，观察到催化电流；受控电势电解实验的产物分析表明，大多数产物为甲酸盐（68±4％法拉第效率），H 2为次要产物（30±10％法拉第效率）和最低限度的CO（1.1±0.3％法拉第效率）。根据从循环伏安法和红外光谱电化学（IR-SEC）获得的数据，中间体铁羰基物质中CO的释放极其缓慢，并且竞争性降解，从而限制了该催化剂的活性和寿命。机理研究还表明，与Fe配位的酚盐部分在还原状态下对质子化敏感，表明合作的侧挂质子相互作用可能参与了CO 2的还原。

  DOI：

  10.1021/acs.inorgchem.7b02955
• 作为产物：
  描述：

  2,4-二叔丁基苯酚 在 高氯酸 、 双氧水 、 trans-dioxidomolybdenium(VI)-meso-tetra(p-chlorophenul)porphirin 、 potassium bromide 作用下， 以 水 为溶剂， 以99 %的产率得到2-溴-4,6-二-叔-丁基苯酚
  参考文献：
  名称：

  反式二氧化钼(VI)卟啉及其模拟氧化溴化的催化活性

  摘要：

  合成了反式二氧化钼(VI)-内消旋四苯基卟啉和反式二氧化钼(VI)-内消旋四(对氯苯基)卟啉，并用作模拟苯酚及其衍生物氧化溴化的仿生卤过氧化物酶的催化剂。

  DOI：

  10.1002/ejic.202400001
• 作为试剂：
  描述：

  、 四氯化钛 在 2-溴-4,6-二-叔-丁基苯酚 作用下， 以 四氢呋喃 、 正己烷 、 甲苯 、 乙醚 为溶剂， 反应 19.0h， 以35%的产率得到
  参考文献：
  名称：

  遷移金属化合物、オレフィン重合用触媒およびオレフィン系重合体の製造方法

  摘要：

  提供含有新型过渡金属化合物和优良的烯烃聚合活性的烯烃聚合用催化剂。采用以下化合物（D）代表的过渡金属化合物，以及包含该过渡金属化合物，最好包括有机金属化合物、有机铝氧化合物以及与上述过渡金属化合物反应形成离子对的化合物的烯烃系聚合体用催化剂。【选择图】无

  公开号：

  JP2015193612A

文献信息

• Chiral 2-(2-hydroxyaryl)alcohols (HAROLs) with a 1,4-diol scaffold as a new family of ligands and organocatalysts
  作者：Ömer Dilek、Mustafa A. Tezeren、Tahir Tilki、Erkan Ertürk

  DOI：10.1016/j.tet.2017.11.054

  日期：2018.1

  Efficient and modular syntheses of chiral 2-(2-hydroxyaryl)alcohols (HAROLs), novel 1,4-diols carrying one phenolic and one alcohol hydroxyl group, have been developed which led to generation of a small library of structurally diverse HAROLs in enantiomerically pure form. Of the different HAROLs examined, a HAROL based on the indan backbone exhibited the highest activity and enantioselectivity in the

  高效和模块化的手性2-（2-羟基芳基）醇（HAROLs）的合成，带有一个酚和一个醇羟基的新型1,4-二醇已被开发出来，这导致在对映异构体中生成结构多样的HAROLS小文库纯形式。在考察的不同HAROL中，基于茚满骨架的HAROL在Ti（O i Pr）4（y高达97％， 88％ee）并在三田膦的促进下在Morita-Baylis-Hillman反应中作为氢键供体有机催化剂发挥作用。
• [EN] COMPOSITIONS AND METHODS FOR IMMUNE MODULATION AND TREATMENT OF CANCER<br/>[FR] COMPOSITIONS ET MÉTHODES DE MODULATION IMMUNITAIRE ET DE TRAITEMENT DU CANCER
  申请人：UNIV MICHIGAN STATE

  公开号：WO2020150668A1

  公开（公告）日：2020-07-23

  The disclosure relates to rexinoids, including compounds of the Formula (I) and (II) or a pharmaceutically acceptable salt, polymorph, prodrug, solvate or clathrate thereof. These rexinoids are useful for increasing PD-L1 in vivo, for treatment of cancer, and for inhibiting the onset of cancer.

  该披露涉及雷克西酮，包括式(I)和(II)的化合物或其药用可接受的盐、多型体、前药、溶剂合物或包合物。这些雷克西酮对于体内增加PD-L1，在癌症治疗中以及抑制癌症发生方面是有用的。
• Imidazolin-2-iminato ligand supported titanium(IV) aryloxo complexes – Syntheses and structures
  作者：Kishor Naktode、Suman Das、Hari Pada Nayek、Tarun K. Panda

  DOI：10.1016/j.ica.2016.11.010

  日期：2017.2

  and tris- aryloxo titanium (IV) complexes supported by imidazolin-2-iminato ligands. The reaction of titanium imidazolin-2-iminato complexes [(ImRN)Ti(NMe2)3] [R = tBu (tert-butyl) (1a), Mes (mesityl) (1b) and Dipp (2,6-diisopropylphenyl) (1c)] with various substituted phenols in 1:1 M ratio in toluene afforded the corresponding mixed mono-aryloxo imidazolin-2-iminato titanium (IV) complexes of general

  摘要我们报道了由咪唑啉-2-亚氨基配体支撑的一系列单，双和三芳基氧钛（IV）配合物的合成和结构。咪唑啉-2-亚氨基钛钛配合物[[（ImRN）Ti（NMe2）3] [R = tBu（叔丁基）（1a），Mes（甲磺酰基）（1b）和Dipp（2,6-二异丙基苯基）（ [1c）]，在甲苯中以1：1 M的比例用各种取代的苯酚提供相应的通式[（ImRN）Ti（NMe2）2（OAr'）]的混合单芳氧基咪唑啉-2-亚氨基钛（IV）配合物[ （R = Mes，Ar'= 2,6-tBu2C6H3（2b），2,4-tBu2-4-Me-C6H2（3b），2-Br-4,6-tBu2-C6H2（4b），R =浸入，Ar'= 2,4-tBu2-4-Me-C6H2（3c），2-Br-4,6-tBu2-C6H2（4c）]。与2 M取代酚的类似反应产生相应的双（芳基氧代）咪唑啉-2-亚氨基钛（IV）络合物[（ImtBuN）Ti（NMe2）（OAr'）2]
• Thallium in organic synthesis—XVI
  作者：A. McKillop、B.P. Swann、E.C. Taylor

  DOI：10.1016/s0040-4020(01)93043-1

  日期：1970.1

  Treatment of 2,6-disubstituted-4-t-butylphenols with thallium(III) trifluoroacetate in either trifluoroacetic acid or carbon tetrachloride as solvent results in loss of the 4-t-butyl substituent as isobutene and formation in high yield of the corresponding 2,6-disubstituted p-quinones. Possible mechanisms for this novel reaction, which probably proceeds via the intermediacy of a hydroquinone or hydroquinone

  用三氟乙酸th（III）在三氟乙酸或四氯化碳中作为溶剂处理2,6-二取代的4-叔丁基苯酚会导致4-叔丁基取代基作为异丁烯的损失并生成高产率的相应2 ，6-二取代对-醌。讨论了可能通过对苯二酚或对苯二酚单三氟乙酸酯的中间体进行的这种新反应的可能机理。由于这些机理上的考虑，三氟乙酸al（III）被证明是将氢醌和各种2,4,6-三取代的苯酚转化为相应的对苯醌的高效氧化剂。
• Bicyclic aromatic compounds and pharmaceutical/cosmetic compositions comprised thereof
  申请人：Galderma Research & Development S.N.C.

  公开号：US06632963B1

  公开（公告）日：2003-10-14

  Novel pharmaceutically/cosmetically-active bicyclic aromatic compounds have the structural formula (I): in which Ar1 is a radical having one of the structural formulae (a)-(c): Ar2 is a radical having one of the following formulae (d)-(h): and X is a radical having one of the following formulae (i)-(l): and are useful for the treatment of a wide variety of disease states, whether human or veterinary, for example dermatological, rheumatic, respiratory, cardiovascular and ophthalmological disorders, as well as for the treatment of mammalian skin and hair conditions/disorders.

  新型具有药用/化妆活性的双环芳香化合物具有结构式（I）： 其中Ar1是具有以下结构式之一的基团（a）-（c）： Ar2是具有以下结构式之一的基团（d）-（h）： X是具有以下结构式之一的基团（i）-（l）： 这些化合物可用于治疗各种疾病状态，无论是人类还是兽医，例如皮肤病、风湿病、呼吸系统疾病、心血管疾病和眼科疾病，以及治疗哺乳动物的皮肤和毛发状况/疾病。

表征谱图