6-溴-1,1,4,4,7-五甲基-1,2,3,4-四氢萘 | 119999-22-3

• 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 - 四氢化萘
• 中文名称: 6-溴-1,1,4,4,7-五甲基-1,2,3,4-四氢萘
• 英文名称: 2-bromo-3-methyl-5,5,8,8-tetramethyl-5,6,7,8-tetrahydronaphthalene
• 英文别名: 2-bromo-3,5,5,8,8-pentamethyl-5,6,7,8-tetrahydronaphthalene；6-bromo-1,1,4,4,7-pentamethyl-1,2,3,4-tetrahydronaphthalene；6-bromo-1,2,3,4-tetrahydro-1,1,4,4,7-pentamethylnaphthalene；2-bromo-5,6,7,8-tetrahydro-3,5,5,8,8-pentamethylnaphthalene；3,5,5,8,8-pentamethyl-5,6,7,8-tetrahydro-2-bromonaphthalene；6-bromo-1,1,4,4,7-pentamethyl-2,3-dihydronaphthalene
• CAS: 119999-22-3
• 化学式: C₁₅H₂₁Br
• 分子量: 281.236
• InChiKey: ONNHBALCPUEXBT-UHFFFAOYSA-N

物化性质

• 熔点：
  92-95
• 沸点：
  308.4±31.0 °C(Predicted)
• 密度：
  1.145±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  6.1
• 重原子数：
  16
• 可旋转键数：
  0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.6
• 拓扑面积：
  0
• 氢给体数：
  0
• 氢受体数：
  0

安全信息

• 危险品标志：
  Xi
• 海关编码：
  2903999090
• 危险性防范说明：
  P280,P305+P351+P338
• 危险性描述：
  H302
• 储存条件：
  存储条件：2-8℃，请保持干燥并密封。

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: 6-Bromo-1,1,4,4,7-pentamethyl-1,2,3,4-tetrahydronaphthalene
Synonyms:

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

---

Section 3. Composition/information on ingredients.
Ingredient name: 6-Bromo-1,1,4,4,7-pentamethyl-1,2,3,4-tetrahydronaphthalene
CAS number: 119999-22-3

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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.

---

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: C15H21Br
Molecular weight: 281.2

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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.

---

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

上下游信息

• 上游原料

  中文名称	英文名称	CAS号	化学式	分子量
  1,1,4,4,6-五甲基-1,2,3,4-四氢化萘	1,1,4,4,6-pentamethyl-1,2,3,4-tetrahydronaphthalene	6683-48-3	C15H22	202.34
  5,6,7,8-四氢-3,5,5,8,8-五甲基-2-萘胺	3,5,5,8,8-pentamethyl-5,6,7,8-tetrahydronaphthalen-2-amine	116233-17-1	C15H23N	217.354
  ——	1,1,4,4,6-pentamethyl-7-nitro-1,2,3,4-tetrahydronaphthalene	116233-16-0	C15H21NO2	247.337

• 下游产品

  中文名称	英文名称	CAS号	化学式	分子量
  ——	6-bromo-7-(bromomethyl)-1,1,4,4-tetramethyl-1,2,3,4-tetrahydronaphthalene	410528-62-0	C15H20Br2	360.132
  1,1,4,4,6-五甲基-1,2,3,4-四氢化萘	1,1,4,4,6-pentamethyl-1,2,3,4-tetrahydronaphthalene	6683-48-3	C15H22	202.34
  3,5,5,8,8-戊甲基-5,6,7,8-四氢萘-2-苯甲醛	5,6,7,8-tetrahydro-3,5,5,8,8-pentamethyl-2-naphthalenecarboxaldehyde	17610-20-7	C16H22O	230.35
  ——	2,5,5,8,8-pentamethyl-3-vinyl-5,6,7,8-tetrahydronaphthalene	——	C17H24	228.378
  3,5,5,8,8-五甲基-5,6,7,8-四氢萘-2-硼酸	5,6,7,8-tetrahydro-3,5,5,8,8-pentamethyl-2-naphthaleneboronic acid	169126-64-1	C15H23BO2	246.157
  1,1,4,4,6-五甲基-7-(1-(对甲苯基)乙烯基)-1,2,3,4-四氢化萘	1,1,4,4,6-pentamethyl-7-(1-(p-tolyl)vinyl)-1,2,3,4-tetrahydronaphthalene	1688656-72-5	C24H30	318.502
  ——	5,6,7,8-tetrahydro-3,5,5,8,8-pentamethylnaphthalene-2-diselenide	220882-50-8	C30H42Se2	560.583
  蓓萨罗丁	bexarotene	153559-49-0	C24H28O2	348.485
  蓓萨罗丁中间体6	methyl 4-<1-(5,6,7,8-tetrahydro-3,5,5,8,8-pentamethyl-2-naphthalenyl)ethenyl>benzoate	153559-48-9	C25H30O2	362.512
  ——	(E)-3-(3-(1,2,3,4-tetrahydro-1,1,4,4,6-pentamethylnaphthalen-7-yl)-4-methylphenyl)acrylic acid	1427690-44-5	C25H30O2	362.512

反应信息

• 作为反应物：
  描述：

  6-溴-1,1,4,4,7-五甲基-1,2,3,4-四氢萘 在 乌洛托品 、 1,1'-bis[di(1-naphthyl)phosphino]ferrocene 、 caesium carbonate 、 三苯基膦 、 potassium hydroxide 、 palladium dichloride 、 bis(dibenzylideneacetone)-palladium⁽⁰⁾ 作用下， 以 四氢呋喃 、 甲醇 、 水 为溶剂， 反应 50.0h， 生成 蓓萨罗丁
  参考文献：
  名称：

  乙烯基芳烃α位的选择性丙烯酸化和乙烯基化

  摘要：

  在苯乙烯和乙烯基芳烃的分子间Heck反应中，芳基和乙烯基通常插入β位置。然而，在α位置的选择性插入非常罕见。在这里，我们在Heck反应的调色板中提供了一个缺失的片段，该片段给出了> 20：1的α选择性。我们成功的关键是带有1-萘基的新型二茂铁1,1'-双膦（dnpf）。我们的机理研究表明，较高的α选择性部分归因于dnpf的空间效应。dnpf的刚性和庞大的1-萘基在空间上不利于β插入。

  DOI：

  10.1002/chem.201203646
• 作为产物：
  描述：

  甲苯 在 盐酸 、 aluminum (III) chloride 、 氢溴酸 、 双氧水 、 丙酸 作用下， 以 水 、 甲苯 为溶剂， 反应 5.0h， 以82%的产率得到6-溴-1,1,4,4,7-五甲基-1,2,3,4-四氢萘
  参考文献：
  名称：

  Process for preparing retinoid compounds

  摘要：

  该应用声明一种根据公式Ia或Ib制备RAR调节剂的方法，包括通过顺序的Heck偶联步骤来详细描述二取代烯烃。

  公开号：

  US20070232810A1
• 作为试剂：
  描述：

  三氯化铝 、 2,5-二氯-2,5-二甲基己烷 、 水 、 2-溴甲苯 在 二氯甲烷 、 碳酸氢钠 、 甲醇 、 6-溴-1,1,4,4,7-五甲基-1,2,3,4-四氢萘 作用下， 生成 6-溴-1,1,4,4,7-五甲基-1,2,3,4-四氢萘
  参考文献：
  名称：

  Polyaromatic propynyl compounds and pharmaceutical/cosmetic compositions comprised thereof

  摘要：

  具有药用/化妆品活性的多芳香基丙炔化合物具有结构式（I）：其中X是以下基团之一：并且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，心血管和眼科疾病，以及哺乳动物皮肤和毛发状况/疾病的治疗。

  公开号：

  US06368608B1

文献信息

• Conformationally constrained 3-(4-hydroxy-phenyl)-substituted-propanoic acids useful for treating metabolic disorders
  申请人：Akerman Michelle

  公开号：US20070066647A1

  公开（公告）日：2007-03-22

  The present invention provides compounds useful, for example, for treating metabolic disorders in a subject. Such compounds have the general formula I: where the definitions of the variables Q, L 1 , L 2 , M, X, L 3 , and A are provided herein. The present invention also provides compositions that include, and methods for using, the compounds in preparing medicaments and for treating metabolic disorders such as, for example, type II diabetes.

  本发明提供了一种化合物，例如用于治疗受试者的代谢紊乱。这些化合物具有一般式I： 其中变量Q、L1、L2、M、X、L3和A的定义在此处提供。本发明还提供了包括这些化合物的组合物，以及使用这些化合物制备药物和治疗代谢紊乱的方法，例如II型糖尿病。
• Toward a Greener Barluenga–Valdés Cross-Coupling: Microwave-Promoted C–C Bond Formation with a Pd/PEG/H₂O Recyclable Catalytic System
  作者：Diana Lamaa、Estelle Messe、Vincent Gandon、Mouad Alami、Abdallah Hamze

  DOI：10.1021/acs.orglett.9b03310

  日期：2019.11.1

  for the synthesis of 1,1-diarylethylenes using palladium catalysis has been developed. The new catalytic system based on Pd/Xphos–SO3Na or Pd/MeDavephos–CF3SO3 in PEG/H2O under microwave irradiation was found to be the best conditions for this transformation. The recyclability of the palladium catalyst system was also studied, and it was found to be active over nine runs without significant loss in its

  已开发出一种绿色的Barluenga-Valdés交叉偶联反应，利用钯催化合成1,1-二芳基乙烯。发现在微波辐射下，基于PEG / H 2 O中Pd / Xphos-SO 3 Na或Pd / MeDavephos-CF 3 SO 3的新催化体系是该转化的最佳条件。还对钯催化剂体系的可回收性进行了研究，发现钯催化剂体系在九次运行中均具有活性，而活性没有明显损失。
• Retinoid compounds (I)
  申请人：——

  公开号：US20020082265A1

  公开（公告）日：2002-06-27

  The current invention provide novel retinoid compounds and methods for their synthesis, methods of treating or preventing emphysema, cancer and dermatological disorders and pharmaceutical compositions suitable for the treatment or prevention of emphysema, cancer and dermatological disorders.

  当前的发明提供了新颖的视黄醇类化合物及其合成方法，治疗或预防肺气肿、癌症和皮肤病的方法，以及适用于治疗或预防肺气肿、癌症和皮肤病的药物组合物。
• [EN] THERAPEUTIC COMPOUNDS<br/>[FR] COMPOSÉS THÉRAPEUTIQUES
  申请人：UNIV ARIZONA STATE

  公开号：WO2015130973A1

  公开（公告）日：2015-09-03

  The invention provides compounds and compositions that are useful for treating conditions including Alzheimer's disease, Parkinson's disease, diabetes, cancer, and psychotic disorders such as schizophrenia.

  这项发明提供了用于治疗包括阿尔茨海默病、帕金森病、糖尿病、癌症以及精神分裂症等疾病的化合物和组合物。
• 융합된 고리 치환기를 갖는 방향족 화합물 및 이를 포함하는 유기 발광 소자
  申请人：SFC CO., LTD. 에스에프씨 주식회사(120060087061) Corp. No ▼ 135511-0105889BRN ▼134-81-54429

  公开号：KR101515814B1

  公开（公告）日：2015-04-30

  본 발명은 방향족 고리에 융합된 고리의 치환기를 갖는 화합물 및 이를 포함하는 유기 발광 소자에 관한 것으로, 보다 구체적으로는 하기 [화학식 A]로 표시되는 유기발광소자용 화합물 및 이를 포함하는 유기 발광 소자인 것을 특징으로 한다. [화학식 A] 상기 [화학식 A] 에서, X는 하기 구조식 X를 갖는 치환기이며, Y는 하기 구조식 Y1 내지 구조식 Y5에서 선택되는 어느 하나를 갖는 치환기이며, n은 1 내지 4의 정수이고, 구조식 X 및 구조식 Y1 내지 구조식 Y5 는 발명의 상세한 설명에 기재된 바와 같다.

  本发明涉及具有与芳香环融合的环的取代基的化合物以及包含该化合物的有机发光器件，更具体地，涉及以下[化学式A]所示的有机发光器件用化合物及其包含的有机发光器件。[化学式A] 在上述[化学式A]中，X是具有以下结构式X的取代基，Y是具有从结构式Y1至结构式Y5中选择的任一个的取代基，n是1至4的整数，结构式X及结构式Y1至结构式Y5如发明详细说明中所述。