4-甲基-2,3,5,6-四氟苯硫酚 | 13634-89-4

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯硫酚类
• 中文名称: 4-甲基-2,3,5,6-四氟苯硫酚
• 英文名称: 4-Methyl-2,3,5,6-tetrafluorothiophenol
• 英文别名: 2,3,5,6-Tetrafluoro-4-methylbenzenethiol
• CAS: 13634-89-4
• 化学式: C₇H₄F₄S
• mdl: MFCD00216946
• 分子量: 196.168
• InChiKey: IXNACCOMSPFJNH-UHFFFAOYSA-N

物化性质

• 沸点：
  100-102 °C(Press: 48 Torr)
• 密度：
  1.451±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.8
• 重原子数：
  12
• 可旋转键数：
  0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.142
• 拓扑面积：
  1
• 氢给体数：
  1
• 氢受体数：
  5

安全信息

• 危险品标志：
  Xi
• 安全说明：
  S24/25
• 危险类别码：
  R36/37/38
• 海关编码：
  2930909090

SDS

Name:	4-Methyl-2 3 5 6-tetrafluorothiophenol 98+% (GC) Material Safety Data Sheet
Synonym:	2,3,5,6-Tetrafluoro-4-methylthiophenol; 2,3,5,6-Tetrafluoro-4-methylbenzenethiol
CAS:	13634-89-4

Section 1 - Chemical Product MSDS Name:4-Methyl-2 3 5 6-tetrafluorothiophenol 98+% (GC) Material Safety Data Sheet
Synonym:2,3,5,6-Tetrafluoro-4-methylthiophenol; 2,3,5,6-Tetrafluoro-4-methylbenzenethiol

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Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
13634-89-4	4-Methyl-2,3,5,6-tetrafluorothiophenol	>98	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 immediately.
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.
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. Runoff from fire control or dilution water may cause pollution.
Extinguishing Media:
Use agent most appropriate to extinguish fire. Use water spray, dry chemical, carbon dioxide, or appropriate foam.

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Section 6 - ACCIDENTAL RELEASE MEASURES
General Information: Use proper personal protective equipment as indicated in Section 8.
Spills/Leaks:
Clean up spills immediately, observing precautions in the Protective Equipment section. Sweep up or absorb material, then place into a suitable clean, dry, closed container for disposal. Provide ventilation.

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Section 7 - HANDLING and STORAGE
Handling:
Wash thoroughly after handling. Remove contaminated clothing and wash before reuse. Avoid contact with eyes, skin, and clothing. Keep container tightly closed. Avoid ingestion and inhalation. Use with adequate ventilation.
Storage:
Keep container closed when not in use. 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 process enclosure, local exhaust ventilation, or other engineering controls to control airborne levels.
Exposure Limits CAS# 13634-89-4: 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: Not available.
Color: Clear
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: C7HF3S
Molecular Weight: 174.15

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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, strong oxidants.
Incompatibilities with Other Materials:
Oxidizing agents.
Hazardous Decomposition Products:
Carbon monoxide, irritating and toxic fumes and gases, carbon dioxide, hydrogen fluoride gas, sulfur oxides (SOx), including sulfur oxide and sulfur dioxide.
Hazardous Polymerization: Has not been reported

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Section 11 - TOXICOLOGICAL INFORMATION
RTECS#:
CAS# 13634-89-4 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
4-Methyl-2,3,5,6-tetrafluorothiophenol - 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
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: XI
Risk Phrases:
R 36/37/38 Irritating to eyes, respiratory system
and skin.
Safety Phrases:
S 24/25 Avoid contact with skin and eyes.
WGK (Water Danger/Protection)
CAS# 13634-89-4: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 13634-89-4 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 13634-89-4 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-甲基-2,3,5,6-四氟苯硫酚 在 tetrakis(actonitrile)copper(I) hexafluorophosphate 、 sodium hydride 、 (-)2,2′-亚甲基双(3α,8α-二氢-8H-茚并[1,2--d]噁唑 作用下， 以 四氢呋喃 、 甲苯 为溶剂， 反应 0.17h， 生成 tert-Butyl (R)-2-(4-fluorophenyl)-2-((2,3,5,6-tetrafluoro-4-methylphenyl)thio)pent-4-ynoate
  参考文献：
  名称：

  Cu(I)/手性双恶唑啉催化的烯丙基硫醚与 α-重氮酯的对映选择性 Doyle-Kirmse 反应

  摘要：

  Cu(I)/手性双恶唑啉催化的多氟芳基烯基硫化物与α-重氮酯的对映选择性 Doyle-Kirmse 反应，在温和条件下生成具有良好对映选择性的手性叔丙炔丙基硫化物。

  DOI：

  10.1002/chem.202200170
• 作为产物：
  描述：

  2,3,5,6-四氟甲苯 在 正丁基锂 、 sulfur 、 盐酸 作用下， 以 四氢呋喃 、 正己烷 、 水 为溶剂， 反应 1.17h， 生成 4-甲基-2,3,5,6-四氟苯硫酚
  参考文献：
  名称：

  Cu(I)/手性双恶唑啉催化的烯丙基硫醚与 α-重氮酯的对映选择性 Doyle-Kirmse 反应

  摘要：

  Cu(I)/手性双恶唑啉催化的多氟芳基烯基硫化物与α-重氮酯的对映选择性 Doyle-Kirmse 反应，在温和条件下生成具有良好对映选择性的手性叔丙炔丙基硫化物。

  DOI：

  10.1002/chem.202200170

文献信息

• Fluoro-organic sulphur-containing compounds. IV. Haloalkylation reactions of polyfluorinated thiophenols with CHal3R compounds in the presence of AlCl3
  作者：T.D Petrova、V.E Platonov、A.M Maksimov

  DOI：10.1016/s0022-1139(99)00080-9

  日期：1999.8

  The haloalkylation of polyfluorothiophenols with CHal(3)R compounds (Hal=Cl, F; R=Cl, H, C6H5, C6F5) in the presence of AlCl3 has been investigated. The reactions of polyfluorothiophenols 4-XC6F4SH (X=F, H, CH3) with CCl4 and AlCl3 lead to dichloromethane derivatives (4-XC6F4S)(2)CCl2. The reaction of pentafluorothiophenol with CHCl3 in the presence of AlCl3 gave (C6F5S)(2)CHCl and (C6F5S)(3)CH (ratio by GLC 8:1). In the reaction of pentafluorothiophenol with ArCX3 (Ar=C6H5, C6F5; X=Cl, Fl compounds (C6F5S)(2)CClAr (Ar=C6H5, C6F5) together with C6F5SCCl2Ar (Ar=C6H5. C6F5) are formed. Peculiarities of these processes are considered. The hydrolysis of (C6F5S)(2)CCl2 and C6F5SCCl2C6H5 leads to bis(pentafluorophenyl)dithiocarbonate and the S-(pentafluorophenyl) ester of thiobenzoic acid, respectively. Compounds (C6F5S)(2)CF2 and (C6F5S)(2)CClF were obtained from (C6F5S)(2)CCl2 by the action of caesium fluoride. An attempt to produce these compounds through the action of antimony fluorides was unsuccessful. The compounds (C6F5S)(2)CCl2, (C6F5S)(2)CClF and (C6F5S)(2)CF2 are stable to oxidation. The reactions of (C6F5S)(2)CF2 and (C6F5S)(2)CClF with CrO3 in acetic acid proceeded only with the formation of mono-sulphoxide. The conversion is low in the former case. (C) 1999 Elsevier Science S.A. All rights reserved.
• NOVEL OLEFIN METATHESIS CATALYSTS
  申请人：Bergen Teknologioverforing AS

  公开号：US20130023665A1

  公开（公告）日：2013-01-24

  The present invention refers to novel ruthenium- and osmium-based catalysts for olefin metathesis reactions, particularly to catalysts having stereoselective properties. Z-selectivity is obtained by utilising two mono-anionic ligands of very different steric requirement. In olefin metathesis reactions these catalysts selectively provide the Z-isomer of disubstituted olefinic products.
• HIGHLY ACTIVE NUCLEOSIDE DERIVATIVE FOR THE TREATMENT OF HCV
  申请人：Achillion Pharmaceuticals, Inc.

  公开号：US20140309189A1

  公开（公告）日：2014-10-16

  A deuterated nucleoside analog of the formula and the pharmaceutically acceptable salts thereof are provided by this disclosure. The disclosure also includes pharmaceutical compositions comprising a compound or salt of the formula and a carrier. Compounds and salts of this formula are useful for treating viral infections, including HCV infections. A method for treating a host afflicted with hepatitis C or other disorders is also presented that includes administering an effective treatment amount of a nucleoside or nucleotide that has deuterium with at least 50% enrichment at the 5′-position of the nucleoside or nucleotide.
• METHODS FOR THE PREPARATION OF DIASTEREOMERICALLY PURE PHOSPHORAMIDATE PRODRUGS
  申请人：MEDIVIR AB

  公开号：US20170275322A1

  公开（公告）日：2017-09-28

  Methods for the preparation of diastereomerically pure phosphoramidate prodrugs of nucleosides, and intermediates useful for the preparation are provided. The nucleosides are useful for the treatment of hepatitis C and cancer.
• US8716488B2
  申请人：——

  公开号：US8716488B2

  公开（公告）日：2014-05-06