4-氟苯丙醇 | 702-15-8

• 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: 4-氟苯丙醇
• 中文别名: 3-(4-氟苯基)-1-丙醇
• 英文名称: 3-(4-fluorophenyl)propan-1-ol
• 英文别名: 3-(4-fluorophenyl)propanol
• CAS: 702-15-8
• 化学式: C₉H₁₁FO
• mdl: MFCD09028733
• 分子量: 154.184
• InChiKey: PJSWZGHHUVINHR-UHFFFAOYSA-N

物化性质

• 沸点：
  241.9±15.0 °C(Predicted)
• 密度：
  1.097±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1.7
• 重原子数：
  11
• 可旋转键数：
  3
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.333
• 拓扑面积：
  20.2
• 氢给体数：
  1
• 氢受体数：
  2

安全信息

• 海关编码：
  2906299090

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: 3-(4-Fluorophenyl)propan-1-ol
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: 3-(4-Fluorophenyl)propan-1-ol
CAS number: 702-15-8

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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: C9H11FO
Molecular weight: 154.2

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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 fluoride.

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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：

  4-氟苯丙醇 在 三光气 、 三乙胺 作用下， 以 二氯甲烷 为溶剂， 以85%的产率得到1-(3-氯丙基)-4-氟苯
  参考文献：
  名称：

  钴催化芳族亚胺与伯和仲烷基卤化物的邻位烷基化

  摘要：

  我们在这里报告了钴-N-杂环卡宾催化系统，用于芳族亚胺与烷基氯化物和溴化物的邻位烷基化，它允许在室温下引入各种伯和仲烷基。仲烷基卤化物反应的立体化学结果表明，本反应涉及从钴物种到烷基卤化物的单电子转移以生成相应的烷基自由基。通过该方法获得的环烷基化产物可以通过操纵导向和环烷基转化为独特的螺环。

  DOI：

  10.1021/ja403759x
• 作为产物：
  描述：

  对氟肉桂酸 在 D-葡萄糖 、 Escherichia coli endogenous alcohol dehydrogenase 、 Segniliparus rugosus carboxylic acid reductase 、 二甲基亚砜 、 magnesium chloride 作用下， 以 aq. phosphate buffer 为溶剂， 反应 18.0h， 生成 4-氟苯丙醇
  参考文献：
  名称：

  α，β-不饱和羧酸生物催化还原为烯丙基醇

  摘要：

  我们已经开发了强大的体内和体外生物催化系统，能够将α，β-不饱和羧酸还原为烯丙基醇及其饱和类似物。这些化合物是许多工业化学品和制药中的普遍支架。对羧酸还原酶（CAR）的底物谱研究研究未开发的底物空间，例如苯并稠合的（杂）芳族羧酸和α，β-不饱和羧酸，揭示了广泛的底物耐受性，并提供了有关这些底物的反应模式的信息基材。大肠杆菌表达异源CAR的细胞被用作多步氢化催化剂，以将多种α，β-不饱和羧酸转化为相应的饱和伯醇，转化率高达99％以上。大肠杆菌内源性乙醇脱氢酶（ADH）的广泛底物范围以及大肠杆菌细胞出乎意料的C C键还原活性支持了这一点。另外，重组的大肠杆菌细胞将各种苯并稠合的（杂）芳族羧酸转化为相应的伯醇。另一种单罐体外由CAR和葡萄糖脱氢酶（GDH）组成的两酶系统显示了GDH对各种不饱和醛的混杂羰基还原酶活性。因此，将CAR与GDH驱动的NADP（H）回收系统耦合，可从母体羧酸盐中获得多种

  DOI：

  10.1039/d0gc00867b

文献信息

• Enhanced Structural Variety of Nonplanar <i>N</i>-Oxyl Radical Catalysts and Their Application to the Aerobic Oxidation of Benzylic C–H Bonds
  作者：Yoichi Kadoh、Kounosuke Oisaki、Motomu Kanai

  DOI：10.1248/cpb.c16-00083

  日期：——

  higher yields than a corresponding methoxy-substituted analogue. The introduction of substituents at the aromatic ring was also effective, as evident from the performance of 7-CF3 and 4,5,6,7-tetrafluoro precatalysts. Especially the combination of trifluoroethoxy- and 4,5,6,7-tetrafluoro substitution afforded a superior performance. These catalyst systems exhibited high functional group tolerance during

  描述了结构可变的非平面N-氧基自由基催化剂的设计与合成及其在苄基CH键的好氧氧化，醚化和乙酰氨基化中的应用。CH键的催化氧化代表了一种以直接方式从简单的烃类合成氧化功能分子的强大工具。由N-羟基邻苯二甲酰亚胺（1）生成的缺乏电子的N-氧基自由基催化剂，例如邻苯二甲酰亚胺N-氧基（PINO）自由基，由于其在高键解离能的CH键氧化中的应用而备受关注。 ）。然而，1中的几个位点可用于结构修饰和催化性能的改善。通过用三氟甲基（CF3）取代的sp（3）-碳取代1中的一个羰基，我们生成了一个额外的可调位点和一个非平面骨架，同时保留了所需的吸电子性能并提高了相对于1的亲脂性。我们合成了多种含有此类CF3部分的N-羟基预催化剂，并研究了它们在好氧环境中的效用。苄基CH键的氧化。具有吸电子取代基的预催化剂，例如三氟乙氧基和苯乙酮部分，比相应的甲氧基取代的类似物具有更高的产率。从7-CF3和4,5,6,7-四
• [EN] HETEROCYCLIC COMPOUNDS AND METHODS FOR THEIR USE<br/>[FR] COMPOSÉS HÉTÉROCYCLIQUES ET PROCÉDÉS POUR LEUR UTILISATION
  申请人：SPINIFEX PHARM PTY LTD

  公开号：WO2013102242A1

  公开（公告）日：2013-07-11

  The present invention relates to heterocyclic compounds useful for antagonising angiotensin II Type 2 (AT2) receptor. More particularly the invention relates to pyrrolidine and azetidine compounds, compositions containing them and their use in methods of treating or preventing disorders or diseases associated with AT2 receptor function including neuropathic pain, inflammatory pain, conditions associated with neuronal hypersensitivity, impaired nerve conduction velocity, cell proliferation disorders, disorders associated with an imbalance between bone resorption and bone formation and disorders associated with aberrant nerve regeneration.

  本发明涉及用于拮抗血管紧张素II型2（AT2）受体的杂环化合物。更具体地，本发明涉及吡咯烷和氮杂环丙烷化合物，含有它们的组合物以及它们在治疗或预防与AT2受体功能相关的疾病或疾病的方法中的使用，包括神经病性疼痛、炎症性疼痛、与神经元过敏、神经传导速度受损、细胞增殖紊乱、骨吸收和骨形成之间失衡以及与异常神经再生相关的疾病。
• Highly pH-Dependent Chemoselective Transfer Hydrogenation of α,β-Unsaturated Aldehydes in Water
  作者：Nianhua Luo、Jianhua Liao、Lu Ouyang、Huiling Wen、Jitian Liu、Weiping Tang、Renshi Luo

  DOI：10.1021/acs.organomet.9b00353

  日期：2019.8.12

  electron-poor substituents on the aryl group of α,β-unsaturated aldehydes can be tolerated, affording the corresponding products in excellent yields with high TOF values. High selectivity and yields were also observed for α,β-unsaturated aldehydes with aliphatic substituents. Our mechanistic investigations indicate that the pH value is critical to the chemoselectivity.

  在水中实现了pH依赖的选择性Ir催化的α，β-不饱和醛的加氢反应。在低pH下使用HCOOH作为氢化物供体，仅获得不饱和醇产物，而在高pH下，优先使用HCOONa作为氢化物供体形成饱和醇产物。可以耐受包括α，β-不饱和醛的芳基上的富电子以及贫电子取代基在内的各种官能团，从而以高收率提供具有高收率的相应产物。还观察到具有脂族取代基的α，β-不饱和醛的高选择性和产率。我们的机理研究表明，pH值对化学选择性至关重要。
• <i>N</i>-Hydroxyphthalimide-catalyzed chemoselective intermolecular benzylic C–H amination of unprotected arylalkanols
  作者：Masatoshi Shibuya、Takayuki Orihashi、Yamei Li、Yoshihiko Yamamoto

  DOI：10.1039/d1cc03466a

  日期：——

  N-Hydroxyphthalimide-catalyzed chemoselective benzylic C(sp3)–H amination of unprotected arylalkanols using bis(2,2,2-trichloroethyl)azodicarboxylate has been developed. The use of 1,1,1,3,3,3-hexafluoropropan-2-ol as a solvent plays a critical role in chemoselectivity. The conversion of an aminated product to the corresponding free amino alcohol was also demonstrated.

  N-羟基邻苯二甲酰亚胺催化的化学选择性苄基 C(sp 3 )-H 使用双 (2,2,2-三氯乙基) 偶氮二羧酸酯对未保护的芳基烷醇进行胺化。使用 1,1,1,3,3,3-六氟丙-2-醇作为溶剂在化学选择性中起着关键作用。还证明了胺化产物向相应游离氨基醇的转化。
• PYRIDIN-3-YL ACETIC ACID DERIVATIVES AS INHIBITORS OF HUMAN IMMUNODEFICIENCY VIRUS REPLICATION
  申请人：Bristol-Myers Squibb Company

  公开号：US20150232463A1

  公开（公告）日：2015-08-20

  The disclosure generally relates to compounds of formula I, II, III and IV, including compositions and methods for treating human immunodeficiency virus (HIV) infection. The disclosure provides novel inhibitors of HIV, pharmaceutical compositions containing such compounds, and methods for using these compounds in the treatment of HIV infection.

  该披露通常涉及公式I、II、III和IV的化合物，包括用于治疗人类免疫缺陷病毒（HIV）感染的组合物和方法。该披露提供了HIV的新型抑制剂，包含这些化合物的药物组合物，以及在治疗HIV感染中使用这些化合物的方法。