(4-氟苯基硫)乙酸 | 332-51-4

• 物质功能分类: 有机原料 - 羧酸类化合物及衍生物
• 分子结构分类: 有机化合物 - 有机硫化合物 - 硫醚类
• 中文名称: (4-氟苯基硫)乙酸
• 中文别名: (4-氟苯硫基)乙酸；2-[(4-氟苯基）硫代]乙酸；2-[(4-氟苯基)硫代]乙酸
• 英文名称: (4-fluorophenylthio)acetic acid
• 英文别名: (p-fluorophenylthio)acetic acid；2-[(4-fluorophenyl)thio]acetic acid；2-(4-fluorophenyl)sulfanylacetic acid
• CAS: 332-51-4
• 化学式: C₈H₇FO₂S
• mdl: MFCD00219825
• 分子量: 186.207
• InChiKey: HQEROVXUKINLPI-UHFFFAOYSA-N

物化性质

• 熔点：
  76-79°C
• 沸点：
  315.4±27.0 °C(Predicted)
• 密度：
  1.36±0.1 g/cm3(Predicted)

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：
  0.125
• 拓扑面积：
  62.6
• 氢给体数：
  1
• 氢受体数：
  4

安全信息

• 危险等级：
  CORROSIVE
• 安全说明：
  S26,S36/37/39
• 海关编码：
  2930909090
• 危险品标志：
  Xi
• 危险类别码：
  R36/37/38
• 危险性防范说明：
  P261,P280,P305+P351+P338,P304+P340,P405,P501
• 危险性描述：
  H315,H319,H335
• 储存条件：
  2-8°C

SDS

Name:	2-[(4-Fluorophenyl)thio]acetic acid 97% Material Safety Data Sheet
Synonym:
CAS:	332-51-4

Section 1 - Chemical Product MSDS Name:2-[(4-Fluorophenyl)thio]acetic acid 97% Material Safety Data Sheet
Synonym:

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Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
332-51-4	2-[(4-Fluorophenyl)thio]acetic acid	97%	unlisted

Hazard Symbols: XI
Risk Phrases: 36/37/38

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Section 3 - HAZARDS IDENTIFICATION
EMERGENCY OVERVIEW
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:
May cause irritation of the digestive tract. May be harmful if swallowed.
Inhalation:
Causes respiratory tract irritation. May be harmful if inhaled.
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. Immediately 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.

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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# 332-51-4: 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: Solid
Color: white crystalline solid
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 76 - 69 deg C
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: C8H7FO2S
Molecular Weight: 186

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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, bases, reducing agents.
Hazardous Decomposition Products:
Carbon monoxide, oxides of sulfur, carbon dioxide, fluorine, hydrogen fluoride gas.
Hazardous Polymerization: Has not been reported

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Section 11 - TOXICOLOGICAL INFORMATION
RTECS#:
CAS# 332-51-4 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
2-[(4-Fluorophenyl)thio]acetic acid - 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
No information available.
IMO
No information available.
RID/ADR
No information available.

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Section 15 - REGULATORY INFORMATION

European/International Regulations
European Labeling in Accordance with EC Directives
Hazard Symbols: XI
Risk Phrases:
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# 332-51-4: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 332-51-4 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 332-51-4 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：

  (4-氟苯基硫)乙酸 在 双氧水 、 铬酸 作用下， 以 水 、 乙腈 为溶剂， 生成 对氟苯甲砜
  参考文献：
  名称：

  Cr（VI）氧化苯磺酰乙酸的光谱及机理研究

  摘要：

  在20％乙腈-80％水（v / v）介质中，Cr（VI）对苯亚磺酰基乙酸（PSAA）的氧化脱羧反应遵循总体二级动力学，分别涉及（PSAA）和（Cr（VI））的一级动力学。在恒定的（H +）和离子强度下。该反应是酸催化的，相对于（H +）的顺序是单一的，并且发现活性氧化物质是HCrO3 +。反应机理涉及速率确定PSAA的硫原子对HCrO3 +的铬形成亲核离子中间体的亲核攻击。然后中间体经历α，β裂解，从而释放出CO2。发现该反应的产物是甲基苯基砜。取代基效应的作用表明，在间位和对位含有电子释放基团的PSAA加快了反应速率，而电子吸收基团则阻碍了该速率。发现log k2和Hammettσ常数之间存在极好的相关性，而反应常数为负值。ρ值随温度升高而降低，这表明在取代PSAA的情况下具有高反应活性和低选择性。

  DOI：

  10.5012/jkcs.2014.58.1.17
• 作为产物：
  描述：

  ethyl 2-((4-fluorophenyl)thio)acetate 在 sodium hydroxide 作用下， 以 乙醇 、 水 为溶剂， 反应 2.0h， 生成 (4-氟苯基硫)乙酸
  参考文献：
  名称：

  硫醚穿心莲内酯衍生物的合成及其对癌细胞的抑制作用

  摘要：

  通过将各种芳族（或杂芳族）取代基掺入C-12或14-OH中，合成了一系列新颖的硫醚穿心莲内酯衍生物。总共制备了38种穿心莲内酯衍生物，并评估了它们对癌细胞的体外抑制活性。与母体化合物相比，所有衍生物均对前列腺癌细胞（PC-3）表现出更好的活性。在这些中，化合物6A中，8，9，17，19，31，和32显示出良好的活性。进一步评估了这些化合物对其他癌细胞系（包括MCF-7，MDA-MB-231和A549）的抗癌活性。化合物图31和图32显示了针对MCF-7的出色活性，IC 50值分别为0.7和0.6μM。通过单晶X射线衍射确定15a的绝对构型。15a的前体6a（12 S）的活性优于非对映异构体6b（12 R）的活性。此外，初步的结构-活动关系已被总结。本文获得的结果对于穿心莲内酯的进一步优化非常重要。

  DOI：

  10.1039/c7md00169j

文献信息

• [EN] SERINE/THREONINE KINASE INHIBITORS<br/>[FR] INHIBITEURS DE SÉRINE/THRÉONINE KINASES
  申请人：ARRAY BIOPHARMA INC

  公开号：WO2015103137A1

  公开（公告）日：2015-07-09

  Compounds of Formula I or a stereoisomer, tautomer or pharmaceutically acceptable salt thereof are provided, which are useful for the treatment of diseases. Methods of using compounds of Formula I or a stereoisomer, tautomer or pharmaceutically acceptable salt thereof, for in vitro, in situ, and in vivo diagnosis, prevention or treatment of such diseases, or associated pathological conditions are disclosed.

  提供具有公式I的化合物或其立体异构体、互变异构体或药用可接受盐，这些化合物用于治疗疾病。公开了使用公式I的化合物或其立体异构体、互变异构体或药用可接受盐，用于体外、原位和体内诊断、预防或治疗此类疾病或相关病理状况的方法。
• 作为CRTH2抑制剂的吲哚衍生物
  申请人：正大天晴药业集团股份有限公司

  公开号：CN107987066B

  公开（公告）日：2020-06-26

  本申请公开了如式(I)所示的作为CRTH2抑制剂的吲哚衍生物或其药学上可接受的盐，以及其在治疗与CRTH2受体相关的疾病中的应用。
• 6-Substituted pyrido-pyrimidines
  申请人：——

  公开号：US20030171584A1

  公开（公告）日：2003-09-11

  The present invention provides compounds of the Formula I and II: 1 wherein R 1 , R 3 , W, Z, X 1 , X 2 , Ar 1 , R 8 and R 9 are as defined herein, and methods and intermediates for their preparation and uses thereof.

  本发明提供了化合物I和II的结构：其中R1、R3、W、Z、X1、X2、Ar1、R8和R9如本文所定义，并提供它们的制备方法和中间体以及它们的用途。
• Inhibitors of VEGF receptor and HGF receptor signaling
  申请人：Saavedra Mario Oscar

  公开号：US20070004675A1

  公开（公告）日：2007-01-04

  The invention relates to the inhibition of VEGF receptor signaling and HGF receptor signaling. The invention provides compounds and methods for inhibiting VEGF receptor signaling and HGF receptor signaling. The invention also provides compositions and methods for treating cell proliferative diseases and conditions

  该发明涉及抑制VEGF受体信号和HGF受体信号。该发明提供了抑制VEGF受体信号和HGF受体信号的化合物和方法。该发明还提供了治疗细胞增殖性疾病和病况的组合物和方法。
• [EN] FMS-LIKE TYROSINE KINASE INHIBITORS<br/>[FR] INHIBITEURS DE TYROSINE KINASE DE TYPE FMS
  申请人：3SM BIOTRON INC

  公开号：WO2019191896A1

  公开（公告）日：2019-10-10

  Provided are compounds of formula (I-1) -(I-4),which can be used as FLT3 inhibitors and for treatment and/or prevention of tumors.

  提供的化合物具有(I-1) -(I-4)的结构式，可用作FLT3抑制剂，用于肿瘤的治疗和/或预防。