六氟丙酮半水合物 | 13098-39-0

• 物质功能分类: 化学试剂 - 有机试剂 - 卤代脂肪烃
• 分子结构分类: 有机化合物 - 有机氧化合物
• 中文名称: 六氟丙酮半水合物
• 中文别名: 六氟丙酮倍半水合物；六氟丙酮倍半水；六氟丙酮(倍半水合)
• 英文名称: Hexafluoroacetone sesquihydrate
• 英文别名: 1,1,1,3,3,3-hexafluoropropan-2-one;trihydrate
• CAS: 13098-39-0
• 化学式: C6H6F12O5
• 分子量: 386.09
• InChiKey: VAIZVCMDJPBJCM-UHFFFAOYSA-N

物化性质

• 熔点：
  10 °C
• 密度：
  1.69
• 物理描述：
  Hexafluoroacetone sesquihydrate is a clear colorless liquid. (NTP, 1992)
• 溶解度：
  greater than or equal to 100 mg/mL at 72° F (NTP, 1992)
• 稳定性/保质期：
  化学性质：六氟丙酮对热稳定，能在300℃长时间加热而不分解，直到在550～625℃才开始热解。它反应性强，能与水及许多亲核试剂发生剧烈反应生成加合物。例如，它会与等摩尔的水进行放热反应，生成1水合物。这种具有偕二醇结构的醇，在熔点以上存在以下平衡。 在有过量水的情况下，六氟丙酮能形成稳定的水合物。常温下，其水合物如(CF3)2CO·1.5H2O和(CF3)2CO·2H2O为液体，并且在50～100℃时比(CF3)2CO·H2O更稳定。

计算性质

• 辛醇/水分配系数(LogP)：
  0.89
• 重原子数：
  23
• 可旋转键数：
  0
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.67
• 拓扑面积：
  37.1
• 氢给体数：
  3
• 氢受体数：
  17

安全信息

• 危险等级：
  6.1(a)
• 危险品标志：
  T,Xi
• 安全说明：
  S36,S45
• 危险类别码：
  R24/25
• 海关编码：
  29147000
• RTECS号：
  UC2660000
• 包装等级：
  II
• 危险类别：
  6.1(a)

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: Hexafluoroacetone sesquihydrate
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: Hexafluoroacetone sesquihydrate
CAS number: 13098-39-0

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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: 2C3F6O.3H2O
Molecular weight: 386.1

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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

制备方法与用途

六氟丙酮(CF₃COCF₃, HFA)简介

六氟丙酮(CF₃COCF₃，HFA)是最简单的全氟酮化合物，也是一种重要的含氟中间体。在常温下它是无色有毒的气体，沸点为-27.3℃，不便贮运。六氟丙酮半水合物则是稳定的液体，在常温下毒性较小。

用途

六氟丙酮及其半水合物因其广泛的应用价值而被用作含氟中间体。

分类信息 有毒物品

• 毒性分级：高毒
• 急性毒性：
  • 皮肤接触（大鼠）LD₅₀: 670毫克/公斤
  • 口服（小鼠）LD₅₀: 300毫克/公斤
• 刺激数据：
  • 皮肤刺激（豚鼠）130毫克/24小时，属中度刺激

可燃性危险特性

• 不可燃
• 火场会产生有毒的氟化物气体

储运特性

• 库房应通风、低温且干燥
• 与氧化剂及食品分开储运

灭火剂

• 二氧化碳
• 干粉
• 砂土

反应信息

• 作为反应物：
  描述：

  1-benzyl-2,3-dihydro-1H-indole 、 六氟丙酮半水合物 在 氯化铵 、 乙醚 、 Sodium sulfate-III 、 silica gel 作用下， 反应 168.0h， 以yielded 8.6 g (78%) of 2-(1-benzyl-2,3-dihydro-1H-indol-5-yl)-1,1,1,3,3,3-hexafluoro-propan-2-ol, pink oil, MS的产率得到1-benzyl-α,α-bis(trifluoromethyl)-2,3-dihydro-1H-indole-5-methanol
  参考文献：
  名称：

  Indolyl derivatives as liver-X-receptor (LXR) modulators

  摘要：

  该发明涉及公式(I)的化合物及其药学上可接受的盐和酯，其中R1、R2、R3、R4、R5、R6、A、m、n和p如权利要求1中所定义。这些化合物可用作药物组成物，用于治疗例如糖尿病等疾病。

  公开号：

  US07485652B2

文献信息

• Antihypertensive polyfluorohydroxyisopropyl bicyclic and tricyclic
  申请人：E. I. Du Pont de Nemours and Company

  公开号：US04251534A1

  公开（公告）日：1981-02-17

  Polyfluorohydroxyisopropyl bicyclic and tricyclic carbostyrils, such as 2,3-dihydro-7-methyl-9-[2,2,2-trifluoro-1-hydroxy-1-(trifluoromethyl)ethyl ]-5H-pyrido[1,2,3-de]-1,4-benzoxazin-5-one, useful as antihypertensive agents.

  聚氟羟基异丙基双环和三环羧甲基苯基丙酮，如2,3-二氢-7-甲基-9-[2,2,2-三氟-1-羟基-1-(三氟甲基)乙基]-5H-吡啶[1,2,3-de]-1,4-苯并噁唑-5-酮，可用作降压药。
• Polyfluorohydroxyisopropyl-heterocyclic compounds
  申请人：E. I. Du Pont de Nemours and Company

  公开号：US04251659A1

  公开（公告）日：1981-02-17

  Polyfluorohydroxyisopropyl: -indolines, -tetrahydroquinolines, and -benzazepines, such a .alpha.,.alpha.-bis(trifluoromethyl)-1,2,3,4-tetrahydroquinoline-6-methano l, useful as intermediates for antihypertensives.

  聚氟羟基异丙基：-吲哚啉，-四氢喹啉和-苯并哒啉，例如.alpha.，.alpha.-双(三氟甲基)-1,2,3,4-四氢喹啉-6-甲醇，可用作降压药的中间体。
• N-substituted-4-(polyfluoro-2-hydroxy-2-propyl)anilines and compounds
  申请人：Schering Corporation

  公开号：US04267193A1

  公开（公告）日：1981-05-12

  N-substituted-4-(polyfluoro-2-hydroxy-2-propyl)anilines and compounds related thereto, useful as antihypertensive agents, are prepared by reaction of an N-substituted aniline with a polyfluoroacetone.

  N-取代-4-(多氟-2-羟基-2-丙基)苯胺及其相关化合物可用作降压剂，通过将N-取代苯胺与多氟丙酮反应制备。
• Substituted arylpyrazoles
  申请人：Billen Denis

  公开号：US20060014802A1

  公开（公告）日：2006-01-19

  This invention relates to a combination product comprising a compound of formula I wherein X, R 1 , R 2 , R 3 , R 4 , R 5 , R 6 , R 7 and R 9 are as described herein, and one or more further biologically active compounds as desribed herein, particularly anti-parasitic agents.

  本发明涉及一种组合产品，包括公式I中的化合物，其中X，R1，R2，R3，R4，R5，R6，R7和R9如此描述，并且还包括一种或多种进一步的生物活性化合物，如此描述，特别是抗寄生虫剂。
• N-Substituted-4-(polyfluoro-2-hydroxy-2-propyl)anilines and compounds
  申请人：Schering Corporation

  公开号：US04322434A1

  公开（公告）日：1982-03-30

  N-substituted-4-(polyfluoro-2-hydroxy-2-propyl)anilines and compounds related thereto, useful as antihypertensive agents, are prepared by reaction of an N-substituted aniline with a polyfluoroacetone.

  N-取代-4-(聚氟-2-羟基-2-丙基)苯胺及其相关化合物，可作为降压药物使用，是通过将N-取代苯胺与聚氟丙酮反应制备而成的。