1-benzyloxy-2-bromo-4-tert-butylbenzene | 52458-11-4

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: 1-benzyloxy-2-bromo-4-tert-butylbenzene
• 英文别名: 1-Benzyloxy-2-bromo-4-t-butylbenzene；2-bromo-4-tert-butyl-1-phenylmethoxybenzene
• CAS: 52458-11-4
• 化学式: C₁₇H₁₉BrO
• 分子量: 319.241
• InChiKey: KZHKNVNBJZCORJ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.7
• 重原子数：
  19
• 可旋转键数：
  4
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.29
• 拓扑面积：
  9.2
• 氢给体数：
  0
• 氢受体数：
  1

安全信息

• 海关编码：
  2909309090

SDS

Material Safety Data Sheet

---

Section 1. Identification of the substance
Product Name: 1-Benzyloxy-2-bromo-4-t-butylbenzene
Synonyms:

---

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

---

Section 3. Composition/information on ingredients.
Ingredient name: 1-Benzyloxy-2-bromo-4-t-butylbenzene
CAS number: 52458-11-4

---

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.

---

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.

---

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.

---

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:

---

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: C17H19BrO
Molecular weight: 319.2

---

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.

---

Section 12. Ecological information
No data.

---

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.

---

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

---

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.

---

SECTION 16 - ADDITIONAL INFORMATION
N/A

反应信息

• 作为反应物：
  描述：

  1-benzyloxy-2-bromo-4-tert-butylbenzene 在 正丁基锂 、 碘苯二乙酸 、 palladium on activated carbon 、 三氟化硼乙醚 、 氢气 作用下， 以 四氢呋喃 、 甲醇 、 正己烷 、 二氯甲烷 、 甲苯 为溶剂， 反应 29.0h， 生成 methyl (1R,2R,4R,8R)-6-tert-butyl-3-oxo-5'-phenyl-3'-tosylspiro[bicyclo[2.2.2]octane-2,2'-oxazolidin]-5-ene-8-carboxylate
  参考文献：
  名称：

  邻苯二醌单缩醛的合成与反应

  摘要：

  描述了邻-苯醌单半缩醛的制备和反应。带有氨基醇基团的酚的氧化脱芳香化作用引起N-环化作用，从而得到邻苯二醌单半缩醛。当手性氨基醇用作取代基时，N-环化立体选择性地提供产物。如所预期的，手性邻苯并醌单缩醛经过立体选择性Diels-Alder反应与缺电子的烯烃反应，证实了邻苯并醌单缩醛的应用前景广阔。

  DOI：

  10.1021/acs.orglett.7b03824
• 作为产物：
  描述：

  1-(benzyloxy)-4-(tert-butyl)benzene 在 溴 、 sodium acetate 作用下， 生成 1-benzyloxy-2-bromo-4-tert-butylbenzene
  参考文献：
  名称：

  有机金属化合物的重排：X.α-金属化的苄基芳基醚的Wittig重排中的1,2-芳基迁移机理

  摘要：

  已通过详细检查以下醚的行为研究了α-金属化的苄基芳基醚的Wittig重排中1,2-芳基移位的机理：苄基苯基醚，苄基对叔叔丁基和间叔叔胺-丁基-苯基醚，苄基2-溴-4-叔丁基苯基醚和二苯并[ b，d ]吡喃。未能捕获任何醛中间体，吡喃易于重排，缺乏具有苄基丁基醚的芳烃中间体的证据以及其他间接证据，导致提出了分子内途径生成自由基对的提议。崩解为同质的羰基化物。

  DOI：

  10.1016/s0022-328x(00)82263-9

文献信息

• Binuclear versus mononuclear copper complexes as catalysts for asymmetric cyclopropanation of styrene
  作者：Lisheng Cai、Hussein Mahmoud、Ying Han

  DOI：10.1016/s0957-4166(99)00009-9

  日期：1999.2

  A number of (S)-(-)-2-amino-1,1-diaryl-1-propanol compounds have been synthesized. They were used to form the binuclear copper complexes through a spontaneous assembly of the individual components, the beta-aminoalcohol, 2-hydroxy-5-methyl-1,3-benzenedialdehyde, and copper acetate monohydrate, in methanol. These binuclear complexes were examined as asymmetric catalysts for cyclopropanation of styrene by ethyl diazoacetate. Moderate improvement in enantioselectivity has been observed for the binuclear versus mononuclear copper complexes. The e.e. values up to 87% for trans and 93% for cis products and the ratio between trans and cis products up to 9:1 have been obtained. (C) 1999 Elsevier Science Ltd. All rights reserved.
• 69. The halogenation of phenolic ethers and anilides. Part XI. Substituted benzyl ethers of some alkylphenols
  作者：Brynmor Jones

  DOI：10.1039/jr9410000358

  日期：——
• Kiesewetter, Elizabeth T.; Randoll, Soeren; Radlauer, Madalyn, Journal of the American Chemical Society, 2010, vol. 132, p. 5566 - 5567
  作者：Kiesewetter, Elizabeth T.、Randoll, Soeren、Radlauer, Madalyn、Waymouth, Robert M.

  DOI：——

  日期：——
• The Butylation of Guaiacol
  作者：R. H. Rosenwald

  DOI：10.1021/ja01138a047

  日期：1952.9
• Research on Unique Masked ortho-Benzoquinone Monohemiaminal: Synthesis and Reactions
  作者：Masahisa Nakada、Yuri Matsumoto、Akihiko Nakamura、Emi Saito

  DOI：10.3987/com-17-s(t)11

  日期：——

  Synthesis of ortho-benzoquinone monohemiaminals via the oxidative dearomatization/O-cyclization cascades of phenols bearing an ortho substituent derived from an amino alcohol with PIDA is described. The cascade reactions of substrates bearing a chiral substituent were found to proceed in a stereoselective manner. The Diets Alder reactions of the ortho-benzoquinone monohemiaminals proceed in a highly stereoselective manner. The oxidative dearomatization/O-cyclization cascade affording the ortho-benzoquinone monohemiaminal had never been reported; hence, there is still ample scope for further investigation.