3-氯-4氟硫酚 | 60811-23-6

• 物质功能分类: 有机原料 - 有机硫化合物
• 分子结构分类: 有机化合物 - 苯类化合物 - 苯硫酚类
• 中文名称: 3-氯-4氟硫酚
• 中文别名: 3-氯-4-氟苯硫酚；3-氯-4-氟硫酚
• 英文名称: 3-chloro-4-fluoro-benzenethiol
• 英文别名: 3-chloro-4-fluorobenzenethiol；3-chloro-4-fluorothiophenol；4-fluoro-3-chlorothiophenol；3-Chlor-4-fluorthiophenol
• CAS: 60811-23-6
• 化学式: C₆H₄ClFS
• mdl: MFCD00052938
• 分子量: 162.615
• InChiKey: SFSHSIFYTWIGSF-UHFFFAOYSA-N

物化性质

• 沸点：
  70 °C (2 mmHg)
• 密度：
  1.375±0.06 g/cm3 (20 ºC 760 Torr)
• 闪点：
  68-70°C/2mm
• 溶解度：
  微溶于水(0.014g/L)(25°C)。
• 稳定性/保质期：
  避免接触氧化物和空气。

计算性质

• 辛醇/水分配系数(LogP)：
  2.9
• 重原子数：
  9
• 可旋转键数：
  0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  1
• 氢给体数：
  1
• 氢受体数：
  2

安全信息

• 危险等级：
  IRRITANT, STENCH
• 危险品标志：
  Xn
• 安全说明：
  S26,S36/37/39
• 危险类别码：
  R36/37/38
• 海关编码：
  2930909090
• 包装等级：
  III
• 危险类别：
  6.1
• 危险性防范说明：
  P501,P261,P270,P271,P264,P280,P337+P313,P305+P351+P338,P361+P364,P332+P313,P301+P310+P330,P302+P352+P312,P304+P340+P311,P403+P233,P405
• 危险品运输编号：
  2810
• 危险性描述：
  H301+H311+H331,H315,H319
• 储存条件：
  在干性气体条件下，应将产品存放在密封的储存容器中，并置于阴凉、干燥处保存。

SDS

Name:	3-Chloro-4-fluorothiophenol Material Safety Data Sheet
Synonym:	None
CAS:	60811-23-6

Section 1 - Chemical Product MSDS Name:3-Chloro-4-fluorothiophenol Material Safety Data Sheet
Synonym:None

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Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
60811-23-6	3-Chloro-4-fluorothiophenol	100	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. May cause chemical conjunctivitis.
Skin:
Causes skin irritation.
Ingestion:
May cause gastrointestinal irritation with nausea, vomiting and diarrhea.
Inhalation:
Causes respiratory tract irritation. Can produce delayed pulmonary edema.
Chronic:
Effects may be delayed.

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Section 4 - FIRST AID MEASURES
Eyes: 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. 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. Do NOT use mouth-to-mouth resuscitation.
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. 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.

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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.

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Section 7 - HANDLING and STORAGE
Handling:
Avoid breathing dust, vapor, mist, or gas. Avoid contact with eyes, skin, and clothing. Keep container tightly closed. Avoid ingestion and inhalation. Use with adequate ventilation. Wash clothing before reuse.
Storage:
Store in a tightly closed container. Store in a cool, dry, well-ventilated area away from incompatible substances.

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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# 60811-23-6: 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.

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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: 68-70 deg C@2 mmHg
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: C6H4ClFS
Molecular Weight: 162.61

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Section 10 - STABILITY AND REACTIVITY
Chemical Stability:
Stable at room temperature in closed containers under normal storage and handling conditions.
Conditions to Avoid:
Incompatible materials, excess heat.
Incompatibilities with Other Materials:
Oxidizing agents, strong bases.
Hazardous Decomposition Products:
Hydrogen chloride, sulfur dioxide, carbon monoxide, carbon dioxide, hydrogen fluoride gas, sulfuric acid.
Hazardous Polymerization: Has not been reported

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Section 11 - TOXICOLOGICAL INFORMATION
RTECS#:
CAS# 60811-23-6 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
3-Chloro-4-fluorothiophenol - 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
Shipping Name: Not regulated.
Hazard Class:
UN Number:
Packing Group:
IMO
Shipping Name: Not regulated.
Hazard Class:
UN Number:
Packing Group:
RID/ADR
Not regulated as a hazardous material.

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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# 60811-23-6: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 60811-23-6 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 60811-23-6 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

制备方法与用途

应用

3-氯-4-氟苯硫酚可用作有机合成中间体，在实验室医药有机合成过程中发挥重要作用。

制备

将1200毫克（4.33毫摩尔）的3-氯-4-氟苯基二甲基硫代硫酸酯溶于15毫升甲醇中，然后加入8毫升10% NaOH水溶液。保持反应温度在50℃并搅拌4小时。通过TLC分析确认SM已完全消耗。随后将反应混合物冷却至室温，并调节pH值至3。接着，使用15毫升的DCM萃取有机层，蒸发溶剂后得到目标产物3-氯-4-氟苯硫酚。

反应信息

• 作为反应物：
  描述：

  3-氯-4氟硫酚 在 Oxone 、 potassium chloride 作用下， 以 水 为溶剂， 反应 0.25h， 以92%的产率得到3-氯-4-氟苯磺酰氯
  参考文献：
  名称：

  Oxyhalogenation of thiols and disulfides into sulfonyl chlorides/bromides using oxone-KX (X = Cl or Br) in water

  摘要：

  一种简单高效的方法，通过使用水作为溶剂，利用氧杂合物-KX（X = Cl或Br）对硫醇和二硫化物进行氧卤化反应，合成磺酰氯/溴。

  DOI：

  10.1039/c4gc00246f
• 作为产物：
  描述：

  3-氯-4-氟溴苯 以53%的产率得到
  参考文献：
  名称：

  CERVENA I.; METYSOVA J.; SVATEK E.; KAKAC B.; HOLUBEK J.; HRUBANTOVA M.; +, COLLECT. CZECH. CHEM. COMMUNS , 1976, 41, NO 3, 881-905

  摘要：

  DOI：

文献信息

• TETRAZOLINONE COMPOUND AND USE OF SAME
  申请人：SUMITOMO CHEMICAL COMPANY, LIMITED

  公开号：US20160081339A1

  公开（公告）日：2016-03-24

  A tetrazolinone compound of formula (1): wherein R 1 and R 2 each independently represents a hydrogen atom, etc.; R 3 represents a C1-C6 alkyl group, etc.; R 4 , R 5 , and R 6 each independently represents a hydrogen atom, etc.; A represents a C6-C16 aryl group optionally having one or more atoms or groups selected from Group P, etc.; Q represents the following group Q1, etc.; and X represents an oxygen atom or a sulfur atom, has excellent control activity against pests.

  一种化学式（1）所示的四唑酮化合物： 其中R1和R2分别独立表示氢原子，等等； R3表示C1-C6烷基，等等；R4、R5和R6分别独立表示氢原子，等等；A表示一个C6-C16芳基，可选地具有来自P族等组的一个或多个原子或基团；Q表示以下Q1组等；以及 X表示氧原子或硫原子，对害虫具有出色的控制活性。
• [EN] TETRAZOLINONE COMPOUNDS AND ITS USE AS PESTICIDES<br/>[FR] COMPOSÉS DE TÉTRAZOLINONE ET LEUR UTILISATION EN TANT QUE PESTICIDES
  申请人：SUMITOMO CHEMICAL CO

  公开号：WO2013162072A1

  公开（公告）日：2013-10-31

  The present invention provides a compound having an excellent efficacy for controlling pests. A tetrazolinone compound of a formula (1): [wherein R1 represents an C6-C16 aryl group, an C1-C12 alkyl group, or a C3-C12 cycloalkyl group, etc., which each optionally be substituted; R2, R3, R4 and R5 represent independently of each other a hydrogen atom, a halogen atom or an C1-C3 alkyl group, etc.; R6 represents an C1-C6 alkyl group, a C3-C6 cycloalkyl group, a halogen atom, a C1-C6 haloalkyl group, an C2-C6 alkenyl group, an C1-C6 alkoxy group, or a C1-C6 haloalkoxy group, etc.; R7, R8 and R9 represent independently of each other a hydrogen atom, a halogen atom, or an C1-C4 alkyl group, etc.; X represents an oxygen atom or a sulfur atom; and R10 represents an C1-C6 alkyl group, etc.] shows an excellent controlling efficacy on pests.

  本发明提供了一种具有优异杀虫效果的化合物。公式（1）的四唑酮化合物：[其中R1代表C6-C16芳基、C1-C12烷基或C3-C12环烷基等，每个都可以选择性地被取代；R2、R3、R4和R5分别独立地代表氢原子、卤素原子或C1-C3烷基等；R6代表C1-C6烷基、C3-C6环烷基、卤素原子、C1-C6卤代烷基、C2-C6烯基、C1-C6烷氧基或C1-C6卤代烷氧基等；R7、R8和R9分别独立地代表氢原子、卤素原子或C1-C4烷基等；X代表氧原子或硫原子；R10代表C1-C6烷基等]在杀虫方面表现出优异的控制效果。
• 吲哚类化合物及其制备方法、药物组合物和用途
  申请人：中国医学科学院药物研究所

  公开号：CN110483366B

  公开（公告）日：2022-09-16

  本发明公开了一类吲哚类化合物及其制备方法、药物组合物和用途，具体而言，本发明涉及通式I所示的吲哚类衍生物及其可药用盐，及其制备方法，含有一个或多个该类化合物的组合物，和该类化合物在制备、预防和/或治疗与IDO1和/或TDO相关的疾病药物中的用途。
• NOVEL CYCLOPENTANE DERIVATIVES
  申请人：Banner David

  公开号：US20100317647A1

  公开（公告）日：2010-12-16

  The invention relates to a compound of formula (I) wherein A 1 and R 1 to R 5 are defined as in the description and in the claims. The compound of formula (I) can be used as a medicament.

  这项发明涉及一种化合物，其化学式为（I），其中A1和R1至R5的定义如描述和权利要求中所述。化合物的化学式（I）可用作药物。
• Synthesis and SAR study of pyrrolo[3,4-b]pyridin-7(6H)-one derivatives as melanin concentrating hormone receptor 1 (MCH-R1) antagonists
  作者：Chae Jo Lim、Ji Young Kim、Byung Ho Lee、Kwang-Seok Oh、Kyu Yang Yi

  DOI：10.1016/j.bmcl.2013.01.053

  日期：2013.3

  The discovery and optimization of novel pyrrolo[3,4-b]pyridin-7(6H)-one MCH-R1 antagonists are described. A systematic SAR study probing the effects of aryl-, benzyl- and arylthio-substituents at the 2-position of the pyrrolo[3,4-b]pyridin-7(6H)-ones led to identification of the 2-[(4-fluorophenyl)thio] derivative 7b as a highly potent MCH-R1 antagonist. This compound also has favorable pharmacokinetic

  描述了新型吡咯并[3,4- b ]吡啶-7（6 H）-1 MCH-R1拮抗剂的发现和优化。一项系统的SAR研究探索了吡咯并[3,4- b ]吡啶7-7 （6 H）-1的2位上的芳基，苄基和芳硫基取代基的作用，从而鉴定了2-[（（ 4-氟苯基）硫基]衍生物7b作为高效的MCH-R1拮抗剂。该化合物还具有良好的药代动力学特性，具有较高的代谢稳定性，并且对CYP亚型和hERG的影响最小。