1-(3-溴丙氧基)-4-甲基苯 | 16929-24-1

• 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 - 苯酚醚
• 中文名称: 1-(3-溴丙氧基)-4-甲基苯
• 英文名称: 1-(3-bromopropoxy)-4-methylbenzene
• CAS: 16929-24-1
• 化学式: C₁₀H₁₃BrO
• 分子量: 229.117
• InChiKey: QEBSDQBQKRVQHJ-UHFFFAOYSA-N

物化性质

• 沸点：
  135-145 °C (14 mmHg)
• 稳定性/保质期：
  遵照规定使用和储存，则不会发生分解。

计算性质

• 辛醇/水分配系数(LogP)：
  3.4
• 重原子数：
  12
• 可旋转键数：
  4
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.4
• 拓扑面积：
  9.2
• 氢给体数：
  0
• 氢受体数：
  1

安全信息

• 危险品标志：
  Xn
• 安全说明：
  S37/39
• 危险类别码：
  R36/37/38
• 海关编码：
  2909309090
• 储存条件：
  存放在阴凉干燥处即可。

SDS

Name:	1-(3-Bromopropoxy)-4-methylbenzene 95% Material Safety Data Sheet
Synonym:
CAS:	16929-24-1

Section 1 - Chemical Product MSDS Name:1-(3-Bromopropoxy)-4-methylbenzene 95% Material Safety Data Sheet
Synonym:

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Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
16929-24-1	1-(3-Bromopropoxy)-4-methylbenzene	95%	unlisted

Hazard Symbols: XN
Risk Phrases: 20/22 36/37/38

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Section 3 - HAZARDS IDENTIFICATION
EMERGENCY OVERVIEW
Harmful by inhalation and if swallowed. 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:
Harmful if swallowed. May cause irritation of the digestive tract.
Inhalation:
Harmful if inhaled. Causes respiratory tract irritation.
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.

---

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# 16929-24-1: 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: Liquid
Color: Not available.
Odor: stench
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: 135 - 145 deg C @14mmHg
Freezing/Melting Point: Not available.
Autoignition Temperature: Not available.
Flash Point: Not available.
Explosion Limits, lower: Not available.
Explosion Limits, upper: Not available.
Decomposition Temperature: >150 deg C
Solubility in water:
Specific Gravity/Density:
Molecular Formula: C10H13BrO
Molecular Weight: 229.12

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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.
Hazardous Decomposition Products:
Carbon monoxide, carbon dioxide, hydrogen bromide.
Hazardous Polymerization: Has not been reported

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Section 11 - TOXICOLOGICAL INFORMATION
RTECS#:
CAS# 16929-24-1 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
1-(3-Bromopropoxy)-4-methylbenzene - 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
Not regulated as a hazardous material.
IMO
Shipping Name: Not regulated.
Hazard Class:
UN Number:
Packing Group:
RID/ADR
Shipping Name: Not regulated.
Hazard Class:
UN Number:
Packing group:

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Section 15 - REGULATORY INFORMATION

European/International Regulations
European Labeling in Accordance with EC Directives
Hazard Symbols: XN
Risk Phrases:
R 20/22 Harmful by inhalation and if swallowed.
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# 16929-24-1: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 16929-24-1 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 16929-24-1 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：

  1-(3-溴丙氧基)-4-甲基苯 在 氢氧化钾 作用下， 以 乙醇 、 水 为溶剂， 生成 5-(4'-methylphenoxy)pentanoic acid
  参考文献：
  名称：

  Long-acting contraceptive agents: Norethisterone esters of arylcarboxylic acids

  摘要：

  The synthesis of esters of norethisterone (17 alpha-ethynyl-17 beta-hydroxy-estr-4-en-3-one) with acids containing a benzene ring is described, two methods of esterification being compared in terms of yield and convenience. The activities of these esters as long-acting contraceptive agents have been evaluated.

  DOI：

  10.1016/0039-128x(83)90101-0
• 作为产物：
  描述：

  对甲酚 在 硫酸 、 potassium carbonate 、 sodium bromide 、 过氧化苯甲酰 作用下， 以 四氯化碳 、 乙腈 为溶剂， 反应 8.0h， 生成 1-(3-溴丙氧基)-4-甲基苯
  参考文献：
  名称：

  一种3-苯氧基溴丙烷或其类似物的制备方法

  摘要：

  本发明公开了一种3‑苯氧基溴丙烷或其类似物的制备方法，以廉价且易得的苯酚或其芳香酚和烯丙基化合物，经过取代反应和加成反应得到3‑苯氧基溴丙烷及其类似物产品，为避免使用气态溴化氢的不便，本发明采用溴化盐和酸原位生成高浓度氢溴酸以实现第二步加成反应，工艺操作简单、条件易控制、原子经济性好，从环境影响方面是低污染、零排放的符合当前绿色化学合成方向，从成本经济方面是由于烯烃的直接利用在很大程度上降低了成本。

  公开号：

  CN113683492A

文献信息

• [EN] NOVEL TETRAHYDROPYRIDOPYRIMIDINES AND TETRAHYDROPYRIDOPYRIDINES FOR THE TREATMENT AND PROPHYLAXIS OF HEPATITIS B VIRUS INFECTION<br/>[FR] NOUVELLES TÉTRAHYDROPYRIDOPYRIMIDINES ET TÉTRAHYDROPYRIDOPYRIDINES POUR LE TRAITEMENT ET LA PRÉVENTION D'UNE INFECTION PAR LE VIRUS DE L'HÉPATITE B
  申请人：HOFFMANN LA ROCHE

  公开号：WO2016107832A1

  公开（公告）日：2016-07-07

  The invention provides novel compounds having the general formula (I): wherein R1, R2, R3, Q, U,W, Z, X and Y are as described herein, compositions including the compounds and methods of using the compounds. These compounds are HbsAg inhibitors and are useful as medicaments for the treatment or prophylaxis of HBV infection.

  这项发明提供了具有一般式（I）的新化合物：其中R1、R2、R3、Q、U、W、Z、X和Y如本文所述，包括这些化合物的组合物以及使用这些化合物的方法。这些化合物是HbsAg抑制剂，可用作治疗或预防HBV感染的药物。
• Indolyl Azaspiroketal Mannich Bases Are Potent Antimycobacterial Agents with Selective Membrane Permeabilizing Effects and in Vivo Activity
  作者：Samuel Agyei Nyantakyi、Ming Li、Pooja Gopal、Matthew Zimmerman、Véronique Dartois、Martin Gengenbacher、Thomas Dick、Mei-Lin Go

  DOI：10.1021/acs.jmedchem.8b00777

  日期：2018.7.12

  azaspiroketal Mannich bases perturbed phospholipid vesicles, permeabilized bacterial cells, and induced the mycobacterial cell envelope stress reporter promoter piniBAC. Surprisingly, their membrane disruptive effects did not appear to be associated with bacterial membrane depolarization. This profile was not uniquely associated with azaspiroketal Mannich bases but was characteristic of indolyl Mannich bases

  在靶向抗结核性6-甲氧基-1- n-辛基-1 H-吲哚支架的膜中包含氮杂螺酮曼尼希碱可产生对结核分枝杆菌H37Rv具有提高的选择性和亚微摩尔活性的类似物。SAR证实了螺旋稠合环基序的效能增强特性，并在结核病小鼠模型中得到了验证。如对膜插入剂所期望的那样，吲哚基氮杂螺酮曼尼奇碱基干扰了磷脂囊泡，透化的细菌细胞并诱导了分枝杆菌细胞包膜应激报告基因启动子p iniBAC。令人惊讶的是，它们的膜破坏作用似乎与细菌膜去极化无关。该概况并非与氮杂螺酮曼尼希碱基唯一相关，而是吲哚基曼尼希碱基作为一类的特征。对于低效的吲哚基曼尼希碱，无法分离出抗性分枝杆菌，而更有效的氮杂螺酮类似物显示出低的自发抗性突变频率10 –8 / CFU。这可能表明其他与信封相关的目标也参与了其作用机制。
• Benzoxazol-and benzothiazolamine derivatives, useful as anti-anoxic
  申请人：Janssen Pharmaceutica N.V.

  公开号：US04861785A1

  公开（公告）日：1989-08-29

  Benzoxazol-and benzothiazolamine derivatives having anti-anoxic properties which compounds are useful in the treatment of anoxia.

  苯并噁唑胺和苯并噻唑胺衍生物具有抗缺氧特性，这些化合物在缺氧治疗中很有用。
• Intermediates for the synthesis of benzoxazol- and benzothiazolamine
  申请人：Janssen Pharmaceutica N.V.

  公开号：US05010198A1

  公开（公告）日：1991-04-23

  Benzoxazol- and benzothiazolamine derivatives having anti-anoxic properties which compounds are useful in the treatment of anoxia. These compounds are produced from certain benzoxazol- and benzothizolamine intermediates.

  苯并噁唑胺和苯并噻唑胺衍生物具有抗缺氧特性，这些化合物在缺氧治疗中很有用。这些化合物是从特定的苯并噁唑和苯并噻唑胺中间体中产生的。
• Design, synthesis, and biological evaluation of novel pan agonists of FFA1, PPARγ and PPARδ
  作者：Zheng Li、Zongtao Zhou、Fengjian Deng、Yuyi Li、Danjun Zhang、Luyong Zhang

  DOI：10.1016/j.ejmech.2018.09.071

  日期：2018.11

  of metabolic syndrome such as type 2 diabetes. Based on the hypothesis that the dual agonists of PPARs and FFA1 would act as insulin sensitizers and secretagogues by simultaneous activation of PPARs and FFA1, we developed the design strategy to obtain dual PPARs/FFA1 agonist by hybrid FFA1 agonist 1 with PPARδ agonist 2 in consideration of their structural similarity. As expected, systematic exploration

  游离脂肪酸受体1（FFA1）和过氧化物酶体增殖物激活受体（PPARs）作为治疗代谢综合征（如2型糖尿病）的有效靶标引起了人们的兴趣。基于该假设，即PPARs的和FFA1的双重激动剂将作为胰岛素敏化剂和分泌由PPARs的和FFA1的同时激活，我们开发了设计策略通过混合FFA1以获得双PPARs的/ FFA1激动剂激动剂1与PPARδ激动剂2在考虑它们的结构相似性。不出所料，系统探索结构-活性关系和分子模型可导致发现铅化合物15，一种泛激动剂，在FFA1，PPARγ和PPARδ之间具有相对平衡的活性。剂量反应关系研究表明，泛激动剂15以剂量依赖的方式抑制了血糖水平的波动。在ob / ob小鼠接受5天治疗期间，泛激动剂15（100 mg / kg）表现出持续的降血糖作用，甚至接近最先进的FFA1激动剂（TAK-875，40 mg / kg），这可能是由于它的泛PPARs / FFA1活性可同时调