甲基3-氟苯酚乙酯 | 64123-77-9

• 物质功能分类: 有机原料 - 有机氟化合物 - 氟苯酚系列
• 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: 甲基3-氟苯酚乙酯
• 中文别名: 3-氟苯乙酸甲酯；间氟苯乙酸甲酯
• 英文名称: methyl (3-fluorophenyl)acetate
• 英文别名: methyl 2-(3-fluorophenyl)acetate；3-fluorophenylacetic acid,methyl ester
• CAS: 64123-77-9
• 化学式: C₉H₉FO₂
• mdl: MFCD03093288
• 分子量: 168.168
• InChiKey: OXYLCGRXCQARQV-UHFFFAOYSA-N

物化性质

• 沸点：
  204.0±15.0℃ (760 Torr)
• 密度：
  1.148±0.06 g/cm3 (20 ºC 760 Torr)
• 闪点：
  75.3±15.3℃
• 稳定性/保质期：
  遵照规定使用和储存，则不会分解。

计算性质

• 辛醇/水分配系数(LogP)：
  2
• 重原子数：
  12
• 可旋转键数：
  3
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.222
• 拓扑面积：
  26.3
• 氢给体数：
  0
• 氢受体数：
  3

安全信息

• 危险等级：
  IRRITANT
• 危险品标志：
  Xn
• 安全说明：
  S24/25
• 危险类别码：
  R22
• 海关编码：
  2916399090
• 危险性防范说明：
  P261,P305+P351+P338
• 危险性描述：
  H302,H315,H319,H335
• 储存条件：
  存放在阴凉干燥处即可。

SDS

Name:	Methyl 3-fluorophenylacetate 98% Material Safety Data Sheet
Synonym:	None
CAS:	64123-77-9

Section 1 - Chemical Product MSDS Name:Methyl 3-fluorophenylacetate 98% Material Safety Data Sheet
Synonym:None

---

Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
64123-77-9	Methyl 3-fluorophenylacetate	98	unlisted

Hazard Symbols: None Listed.
Risk Phrases: None Listed.

---

Section 3 - HAZARDS IDENTIFICATION
EMERGENCY OVERVIEW
The toxicological properties of this material have not been fully investigated.
Potential Health Effects
Eye:
May cause eye irritation.
Skin:
May cause skin irritation. May be harmful if absorbed through the skin.
Ingestion:
May cause irritation of the digestive tract. The toxicological properties of this substance have not been fully investigated. May be harmful if swallowed.
Inhalation:
May cause respiratory tract irritation. The toxicological properties of this substance have not been fully investigated. May be harmful if inhaled.
Chronic:
No information found.

---

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. Wash clothing before reuse.
Ingestion:
Never give anything by mouth to an unconscious person. Get medical aid. Do NOT induce vomiting. If conscious and alert, rinse mouth and drink 2-4 cupfuls of milk or water. 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.

---

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. During a fire, irritating and highly toxic gases may be generated by thermal decomposition or combustion. Vapors may be heavier than air. They can spread along the ground and collect in low or confined areas. Runoff from fire control or dilution water may cause pollution.
Extinguishing Media:
Use water spray, dry chemical, carbon dioxide, or chemical foam.

---

Section 6 - ACCIDENTAL RELEASE MEASURES
General Information: Use proper personal protective equipment as indicated in Section 8.
Spills/Leaks:
Absorb spill with inert material (e.g. vermiculite, sand or earth), then place in suitable container. Avoid runoff into storm sewers and ditches which lead to waterways. Clean up spills immediately, observing precautions in the Protective Equipment section. Provide ventilation.

---

Section 7 - HANDLING and STORAGE
Handling:
Wash thoroughly after handling. Remove contaminated clothing and wash before reuse. Use with adequate ventilation. Avoid contact with eyes, skin, and clothing. Keep container tightly closed. Avoid breathing vapor or mist.
Storage:
Store in a cool, dry place. Store in a tightly closed container.

---

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# 64123-77-9: Personal Protective Equipment Eyes: Wear appropriate protective eyeglasses or chemical safety goggles as described by OSHA's eye and face protection regulations in 29 CFR 1910.133 or European Standard EN166.
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.

---

Section 9 - PHYSICAL AND CHEMICAL PROPERTIES

Physical State: Liquid
Color: clear, colorless to pale yellow
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
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:
Solubility in water:
Specific Gravity/Density:
Molecular Formula: C9H9FO2
Molecular Weight: 168.06

---

Section 10 - STABILITY AND REACTIVITY
Chemical Stability:
No information found.
Conditions to Avoid:
Excess heat.
Incompatibilities with Other Materials:
Strong oxidizing agents.
Hazardous Decomposition Products:
Carbon monoxide, carbon dioxide, hydrogen fluoride gas.
Hazardous Polymerization: Has not been reported

---

Section 11 - TOXICOLOGICAL INFORMATION
RTECS#:
CAS# 64123-77-9 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
Methyl 3-fluorophenylacetate - Not listed by ACGIH, IARC, or NTP.

---

Section 12 - ECOLOGICAL INFORMATION

---

Section 13 - DISPOSAL CONSIDERATIONS
Dispose of in a manner consistent with federal, state, and local regulations.

---

Section 14 - TRANSPORT INFORMATION

IATA
Not regulated as a hazardous material.
IMO
Not regulated as a hazardous material.
RID/ADR
Not regulated as a hazardous material.

---

Section 15 - REGULATORY INFORMATION

European/International Regulations
European Labeling in Accordance with EC Directives
Hazard Symbols: Not available.
Risk Phrases:
Safety Phrases:
S 24/25 Avoid contact with skin and eyes.
WGK (Water Danger/Protection)
CAS# 64123-77-9: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 64123-77-9 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 64123-77-9 is not listed on the TSCA inventory.
It is for research and development use only.

---

SECTION 16 - ADDITIONAL INFORMATION
N/A

反应信息

• 作为反应物：
  描述：

  甲基3-氟苯酚乙酯 在 lithium aluminium tetrahydride 作用下， 以 四氢呋喃 为溶剂， 反应 4.5h， 以92%的产率得到3-氟苯乙醇
  参考文献：
  名称：

  3,4-二氢-1 H-螺（萘-2,2'-哌啶）-1-酮作为钾竞争性酸阻滞剂的发现，合成及构效关系

  摘要：

  为了发现一种比现有质子泵抑制剂更有效的胃分泌药，新型3,4-二氢-1 H-螺（萘-2,2'-哌啶）-1-酮衍生物可能占据两个重要的位置基于对接模型设计了H +，K + -ATPase的亲脂性口袋（称为LP-1和LP-2），它可以与K +-结合位点牢固结合。在合成的化合物中，化合物4d在大鼠中显示出强大的H +，K + -ATPase抑制活性和高胃浓度，从而对组胺刺激的大鼠胃酸分泌产生有效的抑制作用。此外，4d对大鼠的组胺刺激的胃酸分泌具有显着的抑制作用，给药后起效迅速，作用持续时间适中。这些发现可能会导致对钾竞争性酸阻滞剂药物设计的新见解。

  DOI：

  10.1016/j.bmc.2017.05.012
• 作为产物：
  描述：

  3-氟苄醇 在 1,1'-双(二苯基膦)二茂铁 、 palladium diacetate 、 caesium carbonate 作用下， 50.0~130.0 ℃ 、100.0 kPa 条件下， 反应 18.0h， 生成 甲基3-氟苯酚乙酯
  参考文献：
  名称：

  通过乙酸苄酯的卤素和碱游离羰基化合成烷基芳基乙酸酯的可持续路线

  摘要：

  本文提出的乙酸苄酯衍生物的前所未有的钯催化羰基化允许以优异的产率获得广泛的芳基乙酸烷基酯库。值得注意的是，进行反应不需要使用卤素或碱添加剂。此外，所有反应都是在一氧化碳环境压力下完成的，增加了报告的协议的可持续特征。发现二元体系醋酸钯 (2 mol%)/DPPF (4 mol%) (DPPF = 1,1'-双(二苯基膦基)二茂铁) 在 130 °C 和 18 小时用于不同的羰基化转化时是性能最佳的催化剂，例如在几种醇存在下的烷氧基羰基化和乙酸苄酯的羟基羰基化。底物的合成是通过简单地用廉价的苯甲醇处理来实现的，安全无毒的乙酸异丙烯酯 (IPAc)。IPAc 是一种新兴的乙酰化剂，它允许在温和的反应条件下获得乙酸盐，仅产生丙酮作为副产物。因此，整个过程完全不含卤素。最后，一组对照实验和 DFT 研究导致了一个合理的反应途径的识别。

  DOI：

  10.1039/d2cy00203e

文献信息

• Ene Reductase-Catalysed Synthesis of (R)-Profen Derivatives
  作者：Jörg Pietruszka、Melanie Schölzel

  DOI：10.1002/adsc.201100743

  日期：2012.3

  Enantiomerically pure (R)‐profen derivatives and intermediates are synthesised utilising the enzyme YqjM, an ene reductase from Bacillus subtilis. After optimisation of the reaction conditions, the chemoenzymatic approach was applied for the first time in the synthesis of (R)‐flurbiprofen methyl ester.

  对映体纯的（R）-脯氨酸衍生物和中间体是利用枯草芽孢杆菌的烯类还原酶YqjM合成的。优化反应条件后，化学酶法首次用于（R）-氟比洛芬甲酯的合成。
• Boron-Catalyzed O–H Bond Insertion of α-Aryl α-Diazoesters in Water
  作者：Htet Htet San、Shi-Jun Wang、Min Jiang、Xiang-Ying Tang

  DOI：10.1021/acs.orglett.8b01988

  日期：2018.8.3

  A catalytic, metal-free O–H bond insertion of α-diazoesters in water in the presence of B(C6F5)3·nH2O (2 mol %) was developed, affording a series of α-hydroxyesters in good to excellent yields. The reaction features easy operation and wide substrate scope, and importantly, no metal is needed as compared with the conventional methods. Significantly, this approach further expands the applications of

  在存在B（C 6 F 5）3 · n H 2 O（2摩尔％）的条件下，开发了水中无催化的α-重氮酸酯插入金属的O–H键，从而获得了一系列的α-羟基酯。好到极好的产量。该反应具有易于操作和广泛的底物范围的特​​点，重要的是，与常规方法相比，不需要金属。重要的是，这种方法进一步扩展了B（C 6 F 5）3在耐水条件下的应用。
• [EN] ALKALOID AMINOESTER DERIVATIVES AND MEDICINAL COMPOSITION THEREOF<br/>[FR] DÉRIVÉS AMINOESTER D'ALKALOÏDES ET COMPOSITION MÉDICINALE LES COMPRENANT
  申请人：CHIESI FARMA SPA

  公开号：WO2011160919A1

  公开（公告）日：2011-12-29

  The present invention relates to alkaloid aminoester derivatives acting as muscarinic receptor antagonists, processes for their preparation, compositions comprising them and therapeutic uses thereof.

  本发明涉及作为毒蕈碱受体拮抗剂的生物碱氨基酸酯衍生物，它们的制备方法，包含它们的组合物及其治疗用途。
• ALKALOID AMINOESTER DERIVATIVES AND MEDICINAL COMPOSITION THEREOF
  申请人：AMARI Gabriele

  公开号：US20110311459A1

  公开（公告）日：2011-12-22

  The present invention relates to alkaloid aminoester compounds which act as muscarinic receptor antagonists, processes for the preparation of such a compound, compositions which contain such a compound, and therapeutic uses of such a compound.

  本发明涉及作为毒蕈碱受体拮抗剂的生物碱氨基酯化合物，制备此类化合物的方法，含有此类化合物的组合物，以及此类化合物的治疗用途。
• [EN] QUINUCLIDINE DERIVATIVES AND THEIR USE AS MUSCARINIC RECEPTOR ANTAGONISTS FOR THE TREATMENT OF ASTHMA AND CHRONIC OBSTRUCTIVE PULMONARY DISEASE (COPD)<br/>[FR] DÉRIVÉS DE QUINUCLIDINE ET LEUR UTILISATION COMME ANTAGONISTES DES RÉCEPTEURS MUSCARINIQUES POUR LE TRAITEMENT DE L'ASTHME ET DE LA BRONCHOPNEUMOPATHIE CHRONIQUE OBSTRUCTIVE (BPCO)
  申请人：ASTRAZENECA AB

  公开号：WO2009139709A1

  公开（公告）日：2009-11-19

  The invention provides compounds of formula (I) wherein R1, R2, R3, R4, R5, Het1, n, Y and X are as defined in the specification, a process for their preparation, pharmaceutical compositions containing them, a process for preparing pharmaceutical compositions, their use in therapy and intermediates of use in their preparation.

  本发明提供式(I)化合物，其中R1、R2、R3、R4、R5、Het1、n、Y和X如说明书中所定义，制备这些化合物的方法，含有这些化合物的药物组合物，制备药物组合物的方法，它们在治疗中的用途，以及用于制备它们的中间体。