2-氯-1,1,1,3,3,3-六氟丙烷 | 431-87-8

• 物质功能分类: 有机原料 - 有机氟化合物 - 氟丙烷系列
• 分子结构分类: 有机化合物 - 有机卤素化合物 - 有机氟化物
• 中文名称: 2-氯-1,1,1,3,3,3-六氟丙烷
• 英文名称: 2-chloro-1,1,1,3,3,3-hexafluoropropane
• 英文别名: 1,1,1,3,3,3-hexafluoroisopropyl chloride；2-hydro-2-chlorohexafluoropropane；2-chloro-2-hydroperfluoropropane；2-chloro-1,1,1,3,3,3-hexafluoro-propane；2-Chlor-1,1,1,3,3,3-hexafluor-propan；2-chloro-2-hydrohexafluoropropane
• CAS: 431-87-8
• 化学式: C₃HClF₆
• 分子量: 186.484
• InChiKey: BKWAVXQSZLEURV-UHFFFAOYSA-N

物化性质

• 熔点：
  -119,6°C
• 沸点：
  14°C
• 密度：
  1.5414

计算性质

• 辛醇/水分配系数(LogP)：
  3.1
• 重原子数：
  10
• 可旋转键数：
  0
• 环数：
  0.0
• sp3杂化的碳原子比例：
  1.0
• 拓扑面积：
  0
• 氢给体数：
  0
• 氢受体数：
  6

ADMET

毒理性

• 副作用

神经毒素 - 急性溶剂综合征

Neurotoxin - Acute solvent syndrome

来源:Haz-Map, Information on Hazardous Chemicals and Occupational Diseases

毒理性

• 毒性数据

LCLo（狗）= 400,000 ppm

LCLo (dog) = 400,000 ppm

来源:Haz-Map, Information on Hazardous Chemicals and Occupational Diseases

安全信息

• 危险等级：
  GAS
• 危险品标志：
  Xi
• 安全说明：
  S23,S38
• 海关编码：
  2903791090
• 危险品运输编号：
  UN 3163

上下游信息

• 上游原料

  中文名称	英文名称	CAS号	化学式	分子量
  2,2-二氯-1,1,1,3,3,3-六氟丙烷	2,2-dichloro-1,1,1,3,3,3-hexafluoro-propane	1652-80-8	C3Cl2F6	220.929
  氯七氟丙烷	2-Chloro-F-propane	76-18-6	C3ClF7	204.475

• 下游产品

  中文名称	英文名称	CAS号	化学式	分子量
  2,2-二氯-1,1,1,3,3,3-六氟丙烷	2,2-dichloro-1,1,1,3,3,3-hexafluoro-propane	1652-80-8	C3Cl2F6	220.929

反应信息

• 作为反应物：
  描述：

  2-氯-1,1,1,3,3,3-六氟丙烷 在 potassium acetate 、 乙醇 、 硫酸 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 生成 六氟异丙醇
  参考文献：
  名称：

  Manufacture of hexafluoroisopropanol

  摘要：

  Hexafluoroisopropanol (CF3CHOHCF3)是通过两步法从单氯丙二酸或单氯丙二酸酯制造的，其中第一步是与氟化剂（特别是SF4）反应生成CF3CHClCF3，然后水解生成CF3CHOHCF3。六氟异丙醇可以直接使用，或者更好的是进一步反应形成一种麻醉剂七氟醚。还描述了公式为CF3-CH（OY）-CF3的化合物，其中Y是OTs，OMe，OTf或OTMS。

  公开号：

  EP2626341A1
• 作为产物：
  描述：

  2-氯-1,1,3,3,3-五氟丙-1-烯 在 potassium fluoride 、 formamide 作用下， 生成 2-氯-1,1,1,3,3,3-六氟丙烷
  参考文献：
  名称：

  Substitution and Addition Reactions of the Fluoroölefins. IV.¹ Reactions of Fluoride Ion with Fluoroölefins^2,3

  摘要：

  DOI：

  10.1021/ja01497a028

文献信息

• [EN] PROCESS FOR THE PREPARATION OF 1,1,1,3,3-PENTAFLUOROPROPANE AND 1,1,1,2,3-PENTAFLUOROPROPANE<br/>[FR] PROCEDE D'ELABORATION DE 1,1,1,3,3-PENTAFLUOROPROPANE ET DE 1,1,1,2,3-PENTAFLUOROPROPANE
  申请人：DU PONT

  公开号：WO2005037743A1

  公开（公告）日：2005-04-28

  A process is disclosed for the manufacture of CF3CH2CHF2 and CF3CHFCH2F. The process involves (a) reacting hydrogen fluoride, chlorine, and at least one halopropene of the formula CX3CCl=CClX (where each X is independently F or Cl) to produce a product including both CF3CCl2CClF2 and CF3CClFCCl2F; (b) reacting CF3CCl2CClF2 and CF3CClFCCl2F produced in (a) with hydrogen to produce a product including both CF3CH2CHF2, and CF3CHFCH2F; and (c) recovering CF3CH2CHF2 and CF3CHFCH2F from the product produced in (b). In (a), the CF3CCl2CClF2 and CF3CClFCCl2F are produced in the presence of a chlorofluorination catalyst including a ZnCr2O4/crystalline α-chromium oxide composition, a ZnCr2O4/crystalline α-chromium oxide composition which has been treated with a fluorinating agent, a zinc halide/α-chromium oxide composition and/or a zinc halide/α-chromium oxide composition which has been treated with a fluorinating agent.

  揭示了一种制备CF3CH2CHF2和CF3CHFCH2F的工艺。该工艺涉及：(a)反应氢氟酸、氯和至少一种具有分子式CX3CCl=CClX的卤代丙烯，其中每个X独立地为F或Cl，以产生包括CF3CCl2CClF2和CF3CClFCCl2F的产物；(b)将(a)中产生的CF3CCl2CClF2和CF3CClFCCl2F与氢反应，以产生包括CF3CH2CHF2和CF3CHFCH2F的产物；(c)从(b)中产生的产物中回收CF3CH2CHF2和CF3CHFCH2F。在(a)中，CF3CCl2CClF2和CF3CClFCCl2F是在存在氯氟化催化剂的情况下产生的，该催化剂包括ZnCr2O4/结晶α-铬氧化物组合物、经氟化剂处理过的ZnCr2O4/结晶α-铬氧化物组合物、锌卤化物/α-铬氧化物组合物和/或经氟化剂处理过的锌卤化物/α-铬氧化物组合物。
• Processes for the purification and use of 2-chloro-1,1,1,2,3,3,3-heptafluoropropane and zeotropes thereof with HF
  申请人：E. I. du Pont de Nemours and Company

  公开号：US06677493B1

  公开（公告）日：2004-01-13

  A process is disclosed for the separation of a mixture of HF and CF3CClFCF3. The process involves placing the mixture in a separation zone at a temperature of from about −30° C. to about 100° C. and at a pressure sufficient to maintain the mixture in the liquid phase, whereby an organic-enriched phase comprising less than 50 mole percent HF is formed as the bottom layer and an HF-enriched phase comprising more than 90 mole percent HF is formed as the top layer. The organic-enriched phase can be withdrawn from the bottom of the separation zone and subjected to distillation in a distillation column to recover essentially pure CF3CClFCF3. The distillate comprising HF and CF3CClFCF3 can be removed from the top of the distillation column while essentially pure CF3CClFCF3 can be recovered from the bottom of the distillation column. The HF-enriched phase can be withdrawn from the top of the separation zone and subjected to distillation in a distillation column. The distillate comprising HF and CF3CClFCF3 can be removed from the top of the distillation column while essentially pure HF can be recovered from the bottom of the distillation column. If desired, the two distillates can be recycled to the separation zone. Also disclosed are compositions of hydrogen fluoride in combination with an effective amount of CF3CClFCF3 to form an azeotrope or azeotrope-like composition with hydrogen fluoride. Included are compositions containing from about 38.4 to 47.9 mole percent CF3CClFCF3. Also disclosed are processes for producing 1,1,1,2,3,3,3-heptafluoro-propane. One process uses a mixture comprising HF and CF3CClFCF3 and is characterized by preparing essentially pure CF3CClFCF3 as indicated above, and reacting the CF3CClFCF3 with hydrogen. Another process uses an azeotropic composition as described above, and reacts the CF3CClFCF3 with hydrogen in the presence of HF. Also disclosed is a process for producing hexafluoropropene. This process is characterized by preparing essentially pure CF3CClFCF3 as indicated above, and dehalogenating the CF3CClFCF3.

  揭示了一种用于分离HF和CF3CClFCF3混合物的工艺。该工艺涉及将混合物放置在一个分离区域中，温度约为-30°C至约100°C，并在足以维持混合物处于液相的压力下，形成富含有机物的相，其中含有的HF摩尔分数低于50%，形成底层，以及富含HF的相，其中含有的HF摩尔分数高于90%，形成顶层。可以从分离区域底部提取富含有机物的相，并在精馏塔中进行蒸馏，以回收基本纯净的CF3CClFCF3。含有HF和CF3CClFCF3的馏分可以从精馏塔顶部移除，而基本纯净的CF3CClFCF3可以从精馏塔底部回收。富含HF的相可以从分离区域顶部提取，并在精馏塔中进行蒸馏。含有HF和CF3CClFCF3的馏分可以从精馏塔顶部移除，而基本纯净的HF可以从精馏塔底部回收。如果需要，这两种馏分可以回收到分离区域。还披露了氟化氢与有效量的CF3CClFCF3结合形成与氟化氢形成共沸物或类似共沸物的组合物。包括含有约38.4至47.9摩尔百分比CF3CClFCF3的组合物。还披露了生产1,1,1,2,3,3,3-七氟丙烷的工艺。一种工艺使用含有HF和CF3CClFCF3的混合物，其特点是制备如上所述的基本纯净的CF3CClFCF3，并将CF3CClFCF3与氢反应。另一种工艺使用如上所述的共沸物组合物，并在HF存在下将CF3CClFCF3与氢反应。还揭示了生产六氟丙烯的工艺。该工艺的特点是制备如上所述的基本纯净的CF3CClFCF3，并脱卤CF3CClFCF3。
• Synthesis of esters by selective methanolysis of the trifluoromethyl group
  作者：Keith Ramig、Miriam Englander、Florida Kallashi、Lilia Livchits、Jessica Zhou

  DOI：10.1016/s0040-4039(02)01836-1

  日期：2002.10

  The trifluoromethyl group of certain compounds containing one or two trifluoromethyl groups can be converted to the carbomethoxy group by treatment with sodium methoxide followed by aqueous acidic work-up. α-Trifluoromethyl esters can be obtained by selective methanolysis of the 1,1,1,3,3,3-hexafluoroisopropyl group in some cases. The structural requirements for the transformation are delineated, and

  某些含有一个或两个三氟甲基的化合物的三氟甲基可通过用甲醇钠处理然后进行酸性水溶液后处理而转化为碳甲氧基。在某些情况下，可以通过1,1,1,3,3,3-六氟异丙基的选择性甲醇分解获得α-三氟甲基酯。描绘了转变的结构要求，并且机械研究证实了所提出的机理，即脱氟化氢-加成-消除过程。
• [EN] PROCESS FOR THE PREPARATION OF 1,1,1,3,3-PENTAFLUOROPROPANE AND 1,1,1,3,3,3-HEXAFLUOROPROPANE<br/>[FR] PROCEDE D'ELABORATION DE 1,1,1,3,3-PENTAFLUOROPROPANE ET DE 1,1,1,3,3,3-HEXAFLUOROPROPANE
  申请人：DU PONT

  公开号：WO2005037744A1

  公开（公告）日：2005-04-28

  A process for the manufacture of CF3CH2CHF2 and CF3CH2CF3 is disclosed. The process involves (a) reacting HF and at least one halopropene of the formula CX3CCl=CClX (where each X is independently F or Cl) to produce a product including both CF3CCl=CF2 and CF3CHClCF3; (b) reacting CF3CCl=CF2 and CF3CHClCF3 produced in (a) with hydrogen to produce a product including both CF3CH2CHF2 and CF3CH2CF3; and (c) recovering CF3CH2CHF2 and CF3CH2CF3 from the product produced in (b). In (a), the CF3CCl=CF2 and CF3CHClCF3 are produced in the presence of a fluorination catalyst including a ZnCr2O4/crystalline α-chromium oxide composition, a ZnCr2O4/crystalline α-chromium oxide composition which has been treated with a fluorinating agent, a zinc halide/α-chromium oxide composition and/or a zinc halide/α-chromium oxide composition which has been treated with a fluorinating agent.

  揭示了一种制造CF3CH2CHF2和CF3CH2CF3的过程。该过程包括（a）反应HF和至少一种卤代丙烯的公式CX3CCl = CClX（其中每个X独立地为F或Cl）以产生包括CF3CCl = CF2和CF3CHClCF3的产物; （b）将在（a）中产生的CF3CCl = CF2和CF3CHClCF3与氢反应以产生包括CF3CH2CHF2和CF3CH2CF3的产物; 和（c）从（b）中产生的产物中回收CF3CH2CHF2和CF3CH2CF3。在（a）中，CF3CCl = CF2和CF3CHClCF3是在包括ZnCr2O4 / 晶体α-铬氧化物组成的氟化催化剂的存在下产生的，该氟化催化剂经过氟化剂处理的ZnCr2O4 / 晶体α-铬氧化物组成，锌卤化物 / α-铬氧化物组成和/或经过氟化剂处理的锌卤化物/α-铬氧化物组成。
• Compositions containing chromium, oxygen and gold, their preparation, and their use as catalysts and catalyst precursors
  申请人：Rao Velliyur Nott Mallikarjuna

  公开号：US20080207964A1

  公开（公告）日：2008-08-28

  A catalyst composition is disclosed that includes chromium, oxygen, and gold as essential constituent elements. The amount of gold in the composition is from about 0.05 atom % to about 10 atom % based on the total amount of chromium and gold. Also disclosed is a process for changing the fluorine distribution (i.e., content and/or arrangement) in a hydrocarbon or halogenated hydrocarbon in the presence of the catalyst composition; and methods for preparing said catalyst composition. One preparation method involves; (a) co-precipitating a solid by adding ammonium hydroxide (aqueous ammonia) to an aqueous solution of a soluble gold salt and a soluble chromium salt that contains at least three moles of nitrate per mole of chromium in the solution and has a gold content of from about 0.05 atom % to about 10 atom % of the total content of gold and chromium in the solution to form an aqueous mixture containing co-precipitated solid; (b) drying the co-precipitated solid formed in (a); and (c) calcining the dried solid formed in (b) in an atmosphere containing at least 10% oxygen by volume. Another preparation method involves (a) impregnating solid chromium oxide with a solution of a soluble gold salt, (b) drying the impregnated chromium oxide prepared in (a); and optionally, (c) calcining the dried solid. A third preparation method involves (a) evaporating an aqueous solution of chromium(VI) oxide and a soluble gold salt to form a solid; (b) drying the solid formed in (a); and (c) calcining the dried solid formed in (b) in an atmosphere containing at least 10% oxygen by volume.

  揭示了一种催化剂组成物，其中包括铬、氧和金作为必要的成分元素。在组成物中金的量为总铬和金的量的约0.05原子％至约10原子％。还公开了一种在催化剂组成物存在下改变碳氢化合物或卤代碳氢化合物中氟分布（即含量和/或排列）的过程；以及制备该催化剂组成物的方法。其中一种制备方法包括：(a)通过将氢氧化铵（水合氨）加入至含有至少三摩尔硝酸盐的可溶性金盐和可溶性铬盐的水溶液中，该水溶液中铬的摩尔数为溶液中铬的摩尔数，并且金含量为约总金和铬含量的0.05原子％至约10原子％，以形成含有共沉淀固体的水溶液混合物；(b)干燥步骤a中形成的共沉淀固体；以及(c)在至少10％体积氧气的气氛中煅烧步骤b中形成的干燥固体。另一种制备方法包括(a)用可溶性金盐的溶液浸渍固体铬氧化物，(b)干燥步骤a中制备的浸渍的铬氧化物；以及可选地，(c)煅烧所干燥的固体。第三种制备方法包括(a)蒸发铬(VI)氧化物和可溶性金盐的水溶液以形成固体；(b)干燥步骤a中形成的固体；以及(c)在至少10％体积氧气的气氛中煅烧步骤b中形成的干燥固体。