1,3-二溴-5-(1,1-二甲基乙基)苯 | 129316-09-2

• 物质功能分类: 有机原料 - 烃类化合物及其衍生物 - 芳香烃
• 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: 1,3-二溴-5-(1,1-二甲基乙基)苯
• 中文别名: 1,3-二溴-5-叔丁基苯；3,5-二溴叔丁基苯；1,3-二溴-5-叔丁基-苯
• 英文名称: 1,3-dibromo-5-t-butylbenzene
• 英文别名: 1,3-dibromo-5-(tert-butyl)benzene；3,5-dibromo-t-butylbenzene；1,3-dibromo-5-(1,1-dimethylethyl)-benzene；1-tert-butyl-3,5-dibromobenzene；5-(tert-butyl)-1,3-dibromobenzene；3,5-dibromo-tert-butylbenzene；1,3-Dibromo-5-tert-butylbenzene
• CAS: 129316-09-2
• 化学式: C₁₀H₁₂Br₂
• 分子量: 292.013
• InChiKey: SSPNOMJZVHXOII-UHFFFAOYSA-N

物化性质

• 沸点：
  250.0±20.0 °C(Predicted)
• 密度：
  1.549±0.06 g/cm3(Predicted)
• 溶解度：
  可溶于氯仿（少许）、甲醇（少许）

计算性质

• 辛醇/水分配系数(LogP)：
  5
• 重原子数：
  12
• 可旋转键数：
  1
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.4
• 拓扑面积：
  0
• 氢给体数：
  0
• 氢受体数：
  0

安全信息

• 危险等级：
  IRRITANT
• 海关编码：
  2903999090
• 危险性防范说明：
  P261,P305+P351+P338
• 危险性描述：
  H315,H319,H335
• 储存条件：
  室温下，应保持干燥密封。

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: 1,3-Dibromo-5-t-butylbenzene
Synonyms:

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Section 2. Hazards identification
Harmful by inhalation, in contact with skin, and if swallowed.

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Section 3. Composition/information on ingredients.
Ingredient name: 1,3-Dibromo-5-t-butylbenzene
CAS number: 129316-09-2

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Section 4. First aid measures
Skin contact: Immediately wash skin with copious amounts of water for at least 15 minutes while removing
contaminated clothing and shoes. If irritation persists, seek medical attention.
Eye contact: Immediately wash skin with copious amounts of water for at least 15 minutes. Assure adequate
flushing of the eyes by separating the eyelids with fingers. If irritation persists, seek medical
attention.
Inhalation: Remove to fresh air. In severe cases or if symptoms persist, seek medical attention.
Ingestion: Wash out mouth with copious amounts of water for at least 15 minutes. Seek medical attention.

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Section 5. Fire fighting measures
In the event of a fire involving this material, alone or in combination with other materials, use dry
powder or carbon dioxide extinguishers. Protective clothing and self-contained breathing apparatus
should be worn.

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Section 6. Accidental release measures
Personal precautions: Wear suitable personal protective equipment which performs satisfactorily and meets local/state/national
standards.
Respiratory precaution: Wear approved mask/respirator
Hand precaution: Wear suitable gloves/gauntlets
Skin protection: Wear suitable protective clothing
Eye protection: Wear suitable eye protection
Methods for cleaning up: Mix with sand or similar inert absorbent material, sweep up and keep in a tightly closed container
for disposal. See section 12.
Environmental precautions: Do not allow material to enter drains or water courses.

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Section 7. Handling and storage
Handling: This product should be handled only by, or under the close supervision of, those properly qualified
in the handling and use of potentially hazardous chemicals, who should take into account the fire,
health and chemical hazard data given on this sheet.
Store in closed vessels.
Storage:

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Section 8. Exposure Controls / Personal protection
Engineering Controls: Use only in a chemical fume hood.
Personal protective equipment: Wear laboratory clothing, chemical-resistant gloves and safety goggles.
General hydiene measures: Wash thoroughly after handling. Wash contaminated clothing before reuse.

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Section 9. Physical and chemical properties
Appearance: Not specified
Boiling point: No data
No data
Melting point:
Flash point: No data
Density: No data
Molecular formula: C10H12Br2
Molecular weight: 292.0

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Section 10. Stability and reactivity
Conditions to avoid: Heat, flames and sparks.
Materials to avoid: Oxidizing agents.
Possible hazardous combustion products: Carbon monoxide, hydrogen bromide.

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Section 11. Toxicological information
No data.

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Section 12. Ecological information
No data.

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Section 13. Disposal consideration
Arrange disposal as special waste, by licensed disposal company, in consultation with local waste
disposal authority, in accordance with national and regional regulations.

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Section 14. Transportation information
Non-harzardous for air and ground transportation.

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Section 15. Regulatory information
No chemicals in this material are subject to the reporting requirements of SARA Title III, Section
302, or have known CAS numbers that exceed the threshold reporting levels established by SARA
Title III, Section 313.

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SECTION 16 - ADDITIONAL INFORMATION
N/A

反应信息

• 作为反应物：
  描述：

  1,3-二溴-5-(1,1-二甲基乙基)苯 在 正丁基锂 、 硼酸三甲酯 作用下， 以 四氢呋喃 、 正己烷 为溶剂， 反应 1.5h， 以92%的产率得到3-溴-5-叔丁基苯酚
  参考文献：
  名称：

  通过铑催化的无向CH-H活化/烯烃插入合成吲哚稠合的多环化合物

  摘要：

  已经开发了一种Rh（III）催化的无向CH活化/烯烃插入物来合成多种吲哚稠合的多环化合物。分子内亲电环化反应生成了3-吲哚基铑物种，该物种经过芳基到芳基的1,4-铑迁移而实现了CH活化。通过简单地调节反应的添加剂，可以分别实现随后的烯烃的[4 + 2]碳环化或加氢芳基化。

  DOI：

  10.1021/acs.orglett.9b02198
• 作为产物：
  描述：

  4-叔丁基苯胺 在 硫酸 、 溴 、 溶剂黄146 、 sodium nitrite 作用下， 以 乙醇 为溶剂， 反应 18.75h， 生成 1,3-二溴-5-(1,1-二甲基乙基)苯
  参考文献：
  名称：

  m-三联苯-3,3“-二氧杂恶杂恶灵：固态合成，结构和溶剂包封

  摘要：

  oxacalix [2]的合成三联苯基[2]与由5'-的环低聚反应扩大大环孔芳烃叔丁基- （1,1'：3'，1“ -三联苯）-3,3” -二醇1与描述了缺电子的二卤代苯和氮杂杂环。大环的结构通过NMR，HRMS光谱和X射线衍射技术进行了表征。单晶X射线分析表明，结合在oxacalix [4]芳香族骨架中的三联苯-3,3''-dioxo单元可以采用所有三种可能的构象（I，II，III）。顺式构象三联苯-3,3″-二氧杂（I和II）发现衍生的oxacalix [4]芳香族化合物同时具有椅子和船形结构，从而产生了能够容纳氯仿溶剂分子的分子腔。然而，反式构型的三苯基-3,3''-二氧杂（III）衍生的oxacalix [4]芳香族化合物采用扭曲的椅子构象，具有狭窄的空隙空间，无法容纳任何客体分子。

  DOI：

  10.1016/j.tet.2013.03.035

文献信息

• NEW PHENYLAZETIDINECARBOXYLATE OR -CARBOXAMIDE COMPOUNDS
  申请人：INVENTIVA

  公开号：US20170066717A1

  公开（公告）日：2017-03-09

  The invention relates to compounds of formula (I). where R, R 1 , R 2 , n, A and Cy have the meanings indicated in the description. The compounds of formula (I) are Nurr-1 modulators.

  这项发明涉及式(I)的化合物。 其中R、R1、R2、n、A和Cy的含义如描述中所示。 式(I)的化合物是Nurr-1调节剂。
• Pyrrolo sulfonamide compounds for modulation of orphan nuclear receptor RAR-related orphan receptor-gamma (RORgamma, NR1F3) activity and for the treatment of chronic inflammatory and autoimmune diseases
  申请人：Phenex Pharmaceuticals AG

  公开号：EP2511263A1

  公开（公告）日：2012-10-17

  The invention provides modulators for the orphan nuclear receptor RORγ and methods for treating RORγ mediated diseases by administrating these novel RORγ modulators to a human or a mammal in need thereof. Specifically, the present invention provides pyrrolo sulfonamide compounds of Formula (1) and the enantiomers, diastereomers, tautomers, solvates and pharmaceutically acceptable salts thereof.

  本发明提供了针对孤儿核受体RORγ的调节剂，以及通过向需要的人类或哺乳动物施用这些新型RORγ调节剂来治疗RORγ介导的疾病的方法。具体而言，本发明提供了式(1)的吡咯磺酰胺化合物及其对映体、非对映体、互变异构体、溶剂化物和药用可接受的盐。
• [EN] PYRROLO SULFONAMIDE COMPOUNDS FOR MODULATION OF ORPHAN NUCLEAR RECEPTOR RAR-RELATED ORPHAN RECEPTOR-GAMMA (RORGAMMA, NR1F3) ACTIVITY AND FOR THE TREATMENT OF CHRONIC INFLAMMATORY AND AUTOIMMUNE DISEASES<br/>[FR] COMPOSÉS PYRROLOSULFONAMIDES POUR LA MODULATION DE L'ACTIVITÉ DU RÉCEPTEUR ORPHELIN GAMMA APPARENTÉ AU RÉCEPTEUR NUCLÉAIRE ORPHELIN RAR (ROR-GAMMA, NR1F3) ET POUR LE TRAITEMENT DE MALADIES INFLAMMATOIRES CHRONIQUES ET AUTO-IMMUNES
  申请人：PHENEX PHARMACEUTICALS AG

  公开号：WO2012139775A1

  公开（公告）日：2012-10-18

  The invention provides modulators for the orphan nuclear receptor RORy and methods for treating RORy mediated diseases by administrating these novel RORy modulators to a human or a mammal in need thereof. Specifically, the present invention provides pyrrolo sulfonamide compounds of Formula (1) and the enantiomers, diastereomers, tautomers, solvates and pharmaceutically acceptable salts thereof.

  本发明提供了针对孤儿核受体RORγ的调节剂，以及通过向需要的人类或哺乳动物施用这些新型的RORγ调节剂来治疗RORγ介导的疾病的方法。具体而言，本发明提供了式(1)的吡咯磺酰胺化合物及其对映体、非对映体、互变异构体、溶剂化物和药用可接受的盐。
• How to Control the Rate of Heterogeneous Electron Transfer across the Rim of M₆L₁₂ and M₁₂L₂₄ Nanospheres
  作者：Riccardo Zaffaroni、Eduard O. Bobylev、Raoul Plessius、Jarl Ivar van der Vlugt、Joost N. H. Reek

  DOI：10.1021/jacs.0c01869

  日期：2020.5.13

  spaces, such as those provided by supramolecular cages, is quickly gaining momentum. It allows for second coordination sphere strategies to control the selectivity and activity of transition metal catalysts, beyond the classical methods like fine-tuning the steric and electronic properties of the coordinating ligands. Only a few electrocatalytic reactions within cages have been reported, and there is

  有限空间内的催化，例如超分子笼提供的催化，正在迅速获得动力。它允许使用第二配位球策略来控制过渡金属催化剂的选择性和活性，超越了微调配位配体的空间和电子特性等经典方法。仅报道了一些笼内的电催化反应，并且没有关于封装在超分子组装体中的氧化还原活性物质的电子转移动力学和热力学的信息。这一贡献围绕着 M6L12 和更大的 M12L24（M = Pd 或 Pt）纳米球的制备，这些纳米球通过不同类型的连接体（柔性、刚性和共轭或以共价方式封装在其空腔内）进行功能化。刚性和非共轭）或通过超分子氢键相互作用。氧化还原探针可以通过跨越纳米球边缘的电化学电子转移来定位，并且描述了该过程的热力学和动力学。我们的研究发现，连接体类型和笼内氧化还原探针的数量是微调电子转移速率的有用手柄，为电活性催化剂的封装和此类超分子组件的电催化应用铺平了道路。
• [EN] (3-HYDROXY-4-AMINO-BUTAN-2-YL) -3- (2-THIAZOL-2-YL-PYRROLIDINE-1-CARBONYL) BENZAMIDE DERIVATIVES AND RELATED COMPOUNDS AS BETA-SECRETASE INHIBITORS FOR TREATING<br/>[FR] DÉRIVÉS DE (3-HYDROXY-4-AMINO-BUTAN-2-YL) -3- (2-THIAZOL-2-YL-PYRROLIDINE-1-CARBONYL) BENZAMIDE ET COMPOSÉS ASSOCIÉS UTILISÉS EN TANT QU'INHIBITEURS DE LA BÊTA-SÉCRÉTASE POUR LE TRAITEMENT
  申请人：COMENTIS INC

  公开号：WO2009042694A1

  公开（公告）日：2009-04-02

  The present invention provides novel beta-secretase inhibitors and methods for their use, including methods of treating of Alzheimer's disease. (Formula)

  本发明提供了新颖的β-分泌酶抑制剂及其使用方法，包括用于治疗阿尔茨海默病的方法。