三氟乙烷 | 420-46-2

• 物质功能分类: 有机原料 - 有机氟化合物 - 氟乙烷系列
• 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: 三氟乙烷
• 中文别名: 1,1,1-三氟乙烷；HFC-143a；甲氟仿；氟里昂143
• 英文名称: 1,1,1-Trifluoroethane
• CAS: 420-46-2；27987-06-0
• 化学式: C₂H₃F₃
• mdl: MFCD00013575
• 分子量: 84.041
• InChiKey: UJPMYEOUBPIPHQ-UHFFFAOYSA-N

物化性质

• 物理描述：
  1.1.1-Trifluoroethane is a colorless, highly flammable gas. It is heavier than air and vapors may travel from a leaking container to a source of ignition causing a flame to flashback to the container. Contact with the unconfined liquid can cause frostbite. Under prolonged exposure to fire or heat the containers may rupture violently and rocket.
• 颜色/状态：
  Colorless gas
• 沸点：
  -47.5 °C
• 熔点：
  -111.3 °C
• 溶解度：
  In water, 548 mg/L at 25 °C (est)
• 蒸汽密度：
  3.1 (Air = 1)
• 蒸汽压力：
  1262 kPa at 298.165 deg K (9465 mm Hg at 25 °C)
• 大气OH速率常数：
  1.70e-15 cm3/molecule*sec
• 分解：
  When heated to decomposition it emits toxic vapors of /flouride/.
• 燃烧热：
  -4.134X10+8 J/kmol
• 折光率：
  Liquid refractive index: 1.22 at 25 °C
• 解离常数：
  Does not dissociate in water
• 保留指数：
  268

计算性质

• 辛醇/水分配系数(LogP)：
  1.7
• 重原子数：
  5
• 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：
  3

ADMET

毒理性

• 毒性总结

识别和使用：1,1,1-三氟乙烷（HFC-143a）是一种无色气体。它用于制造其他化学品，也可用作制冷剂。人类暴露和毒性：当人淋巴细胞在体外暴露于该物质时，染色体畸变没有显著增加。动物研究：HFC-143a的急性吸入毒性潜力非常低，大鼠4小时LC50>540,000 ppm。HFC-143a在狗的实验筛选研究中引起心脏敏感化的潜力较低；只有测试的最高浓度——300,000 ppm——引起了心脏敏感化反应。在一项研究中，将3%的1,1,1-三氟乙烷玉米油溶液通过灌胃给予大鼠，剂量为300 mg/kg体重，每周5天，持续52周。在第125周处死动物。雄性从第28周到第88周的体重明显较低。没有观察到其他与暴露相关的效应：在任何器官中癌症发生率没有显著增加。一项研究报告称，在体外测试时，1,1,1-三氟乙烷对四种沙门氏菌中的两种具有诱变作用，无论是否进行代谢激活。另一项研究报告称，在测试时，无论是否加入代谢系统，都无法观察到诱变效应，共测试了六种沙门氏菌和两种大肠杆菌。在哺乳动物细胞的体外转化试验中，1,1,1-三氟乙烷没有观察到诱变效应。此外，在暴露于40,000、10,000或2,000 ppm 1,1,1-三氟乙烷6小时/天两天的 mice 骨髓细胞中，微核数量没有显著增加。即使在40,000 ppm的大鼠或兔中，也没有观察到母体或发育毒性。在大鼠或兔中没有发现致畸性证据。

IDENTIFICATION AND USE: 1,1,1-Trifluoroethane (HFC-143a) is a colorless gas. It is used to make other chemicals and may be used as a refrigerant. HUMAN EXPOSURE AND TOXICITY: There was no significant increase in chromosome aberrations when human lymphocytes were exposed to the substance in vitro. ANIMAL STUDIES: HFC-143a has a very low acute inhalation toxicity potential as shown by a 4-hr LC50 of > 540,000 ppm in rats. HFC-143A has a low potential to induce cardiac sensitization in experimental screening studies in dogs; only the highest concentration tested--300,000 ppm--elicited a cardiac sensitization response. In one study, a 3% solution of 1,1,1-trifluoroethane in corn oil was given to rats by gavage in doses of 300 mg/kg body weight, 5 days/week for 52 weeks. The animals were killed on week 125. Males had significantly lower body weights from week 28 to week 88. No other exposure-related effects were observed: there was no significant increase of cancer incidence in any organ. One study reports that 1,1,1-trifluoroethane had mutagenic effects on two of four strains of Salmonella typhimurium when tested in vitro, both with and without metabolic activation. Another study reports that mutagenic effects could not be observed when the substance was tested, either with or without addition of metabolizing systems, on a total of six strains of Salmonella typhimurium and two strains of E coli. In cell transformation tests on mammalian cells in vitro, 1,1,1- trifluoroethane had no observed mutagenic effect. Further, there was no significant increase of micronuclei in bone marrow cells of mice that had been exposed to 40,000, 10,000 or 2000 ppm 1,1,1-trifluoroethane 6 hours/day for two days. No maternal or developmental toxicity was noted after exposure to HFC-143a even at 40,000 ppm in rats or rabbits. No evidence of teratogenicity was noted in rats or rabbits.

来源:Hazardous Substances Data Bank (HSDB)

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

大鼠LC50 > 540,000 mg/m³/4小时

LC50 (rat) > 540,000 ppm/4h

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

毒理性

• 解毒与急救

立即急救：确保已经进行了充分去污。如果患者停止呼吸，开始人工呼吸，最好使用需求阀复苏器、气囊面罩装置或口袋面罩，按训练进行操作。如有必要，执行心肺复苏。立即用缓慢流动的水冲洗受污染的眼睛。不要催吐。如果发生呕吐，让患者向前倾或将其置于左侧（如果可能，头部向下）以保持呼吸道畅通，防止吸入。保持患者安静，维持正常体温。寻求医疗救助。/氯氟烃（CFCs）及相关化合物/

Immediate first aid: Ensure that adequate decontamination has been carried out. If patient is not breathing, start artificial respiration, preferably with a demand-valve resuscitator, bag-valve-mask device, or pocket mask, as trained. Perform CPR if necessary. Immediately flush contaminated eyes with gently flowing water. Do not induce vomiting. If vomiting occurs, lean patient forward or place on left side (head-down position, if possible) to maintain an open airway and prevent aspiration. Keep patient quiet and maintain normal body temperature. Obtain medical attention. /Chlorinated fluorocarbons (CFCs) and related compounds/

来源:Hazardous Substances Data Bank (HSDB)

毒理性

• 解毒与急救

基本治疗：建立专利气道（如需要，使用口咽或鼻咽气道）。必要时进行抽吸。观察呼吸不足的迹象，并在需要时辅助通气。通过非循环呼吸面罩以10至15升/分钟的速度给予氧气。尽量减少体力活动并提供安静的环境。监测肺水肿，并在必要时进行治疗……。预见并治疗癫痫发作……。对于眼睛污染，立即用水冲洗眼睛。在运输过程中用0.9%的生理盐水（NS）持续冲洗每只眼睛……。不要使用催吐剂。如果患者能够吞咽、有强烈的呕吐反射且不流口水，则用温水冲洗口腔，并给予5毫升/千克，最多200毫升的水进行稀释。给予活性炭……。使用快速复温技术治疗冻伤……。/氯氟烃（CFCs）及相关化合物/

Basic treatment: Establish a patent airway (oropharyngeal or nasopharyngeal airway, if needed). Suction if necessary. Watch for signs of respiratory insufficiency and assist ventilations as needed. Administer oxygen by nonrebreather mask at 10 to 15 L/min. Minimize physical activity and provide a quiet atmosphere. Monitor for pulmonary edema and treat if necessary ... . Anticipate seizures and treat if necessary ... . For eye contamination, flush eyes immediately with water. Irrigate each eye continuously with 0.9% saline (NS) during transport ... . Do not use emetics. Rinse mouth and administer 5 mL/kg up to 200 mL of water for dilution if the patient can swallow, has a strong gag reflex, and does not drool. Administer activated charcoal ... . Treat frostbite with rapid rewarming techniques ... . /Chlorinated fluorocarbons (CFCs) and related compounds/

来源:Hazardous Substances Data Bank (HSDB)

吸收、分配和排泄

本研究旨在确定1,1,1-三氟乙烷（HFC-143a）在人体中的毒物动力学和一些影响。九名男性志愿者在暴露室中进行轻度体力活动（50W）时，实验性地暴露于500 ppm HFC-143a，持续2小时。在暴露前、暴露期间以及暴露后最多19小时内，采集血液、尿液和呼出气体样本，并通过气相色谱法分析HFC-143a。这些数据通过一个基于生理的毒物动力学（PBTK）模型进行描述。在暴露期间监测志愿者的心电图。在暴露前、暴露期间和暴露后，志愿者通过视觉模拟量表评估与刺激和中枢神经系统症状相关的症状。在暴露前和暴露后21小时收集的血浆中分析了炎症标志物（C反应蛋白、血清淀粉样A蛋白、D-二聚体、纤维蛋白原）和尿酸。暴露在获得知情同意和伦理批准后进行。血浆中HFC-143a浓度在暴露开始时迅速升高，并在暴露后以同样的方式下降。在暴露30分钟内达到4.8+/-2.0微米（平均值+/-标准差）的稳定水平。当停止暴露时，血浆中和呼出气体中的HFC-143a浓度迅速且平行地下降。暴露后HFC-143a的尿液排泄量为吸入量的0.0007%。从汇总数据中计算的尿液中半衰期为53分钟。实验和模拟的血中和呼出气体中的时间过程一致。模拟的相对摄取量在暴露期间为1.6+/-0.3%。血浆中纤维蛋白原水平在暴露后一天增加了11%。其他炎症标志物或尿酸没有显著增加。在心电图监测或视觉模拟量表上的症状评分中没有发现暴露的影响。

The aim of this study was to determine the toxicokinetics and some effects of 1,1,1-trifluoroethane (HFC-143a) in humans. Nine male volunteers were experimentally exposed to 500 ppm HFC-143a for 2 hr during light physical exercise (50W) in an exposure chamber. Blood, urine and exhaled air were sampled before, during and up to 19 hr after exposure and analyzed for HFC-143a by gas chromatography. These data were described by a physiologically based toxicokinetic (PBTK) model. The electrocardiograms of the volunteers were monitored during exposure. Before, during and after exposure the volunteers rated symptoms related to irritation and CNS-symptoms on a visual analogue scale. Inflammatory markers (C-reactive protein, serum amyloid A protein, D-dimer, fibrinogen) and uric acid were analyzed in plasma collected before and 21 hr after exposure. The exposures were performed after informed consent and ethical approval. The plasma concentration of HFC-143a increased promptly at start of exposure, and decreased in the same manner post-exposure. A stable level of 4.8+/-2.0 microM (mean+/-S.D.) was reached within 30 min of exposure. The HFC-143a concentration in plasma and exhaled air decreased fast and in parallel when exposure was stopped. The urinary excretion of HFC-143a after exposure was 0.0007% of the inhaled amount. The half-time in urine, calculated from pooled data, was 53 min. The experimental and simulated time courses in blood and exhaled air were in agreement. The simulated relative uptake during the exposure was 1.6+/-0.3%. The fibrinogen level in plasma had increased by 11% 1 day post-exposure. No statistically significant increase was seen for the other inflammatory markers or for uric acid. No effects of exposure were seen either in the electrocardiographic monitorings or as symptom ratings on the visual analogue scale.

来源:Hazardous Substances Data Bank (HSDB)

吸收、分配和排泄

各种氢氟碳化合物（HFCs）在过去的几十年里已经取代了对臭氧层有破坏作用的氯氟烃和氢氯氟烃。这项研究的目的是探讨血液和呼出气用于HFCs暴露生物监测的实用性。我们比较了一系列实验的数据，这些实验中健康志愿者暴露于四种常见使用的HFCs蒸气；1,1-二氟乙烷、1,1,1-三氟乙烷、1,1,1,2-四氟乙烷和1,1,1,3,3-五氟丙烷。所有四种HFCs在血液中都有类似的毒物动力学特征，即初始迅速增加，并在几分钟内达到明显的稳态。对于所有HFCs，在暴露期间的吸入摄取量很低（小于6%），其中大部分在暴露后呼出。没有检测到代谢，只有少量以原形从尿液中排出。血液和呼出气中的观察时间过程可以通过基于生理的药代动力学（PBPK）模型很好地描述。模拟8小时暴露显示，HFCs在血液和呼出气中的水平在暴露后的最初几分钟内迅速下降，之后下降速度明显减慢，主要反映从脂肪组织中的清除。我们得出结论，血液和呼出气可以用于生物暴露监测。样本不应该在班次结束时立即采集，而应该在20-30分钟后采集。

Various hydrofluorocarbons (HFCs) have replaced the ozone-depleting chlorofluorocarbons and hydrochlorofluorocarbons during the last decades. The objective of this study was to examine the usefulness of blood and breath for exposure biomonitoring of HFCs. We compared data on blood and exhaled air from a series of experiments where healthy volunteers were exposed to vapors of four commonly used HFCs; 1,1-difluoroethane, 1,1,1-trifluoroethane, 1,1,1,2-tetrafluoroethane, and 1,1,1,3,3-pentafluoropropane. All four HFCs had similar toxicokinetic profiles in blood with a rapid initial increase and an apparent steady-state reached within a few minutes. For all HFCs, the inhalation uptake during exposure was low (less than 6%), most of which was exhaled post-exposure. No metabolism could be detected and only minor amounts were excreted unchanged in urine. The observed time courses in blood and breath were well described by physiologically-based pharmacokinetic (PBPK) modeling. Simulations of 8-hr exposures show that the HFC levels in both blood and breath drop rapidly during the first minutes post-exposure, whereafter the decline is considerably slower and mainly reflects washout from fat tissues. We conclude that blood and exhaled air can be used for biological exposure monitoring. Samples should not be taken immediately at the end of shift but rather 20-30 min later.

来源:Hazardous Substances Data Bank (HSDB)

安全信息

• 危险品标志：
  F
• 安全说明：
  S16,S33
• 危险类别码：
  R11
• 危险品运输编号：
  UN 2035
• 海关编码：
  2903399090
• 包装等级：
  O52
• 危险类别：
  2.1

制备方法与用途

化学性质：无色透明的液化气体。

用途：可用作制冷剂。

反应信息

• 作为反应物：
  描述：

  三氟乙烷 在 氯 作用下， 生成 二氯三氟乙烷
  参考文献：
  名称：

  Fluorinated Ethers

  摘要：

  DOI：

  10.1021/ie50447a638
• 作为产物：
  描述：

  三氯乙烷 在 氢氟酸 、 五氟化锑 作用下， 生成 三氟乙烷
  参考文献：
  名称：

  直接超强酸促进芳烃的二氟乙基化

  摘要：

  通过在超强酸中原始的超亲电子促进的二氟乙基化，可以直接合成CF 2 -Me 芳香胺并具有区域选择性。该方法适用于简单的底物、天然生物碱和活性药物成分，为芳基甲基醚生物等排体的后期合成提供了一种替代方法。

  DOI：

  10.1002/chem.202103926
• 作为试剂：
  描述：

  吲哚 在 三氟乙烷 作用下， 生成 丁二炔 、 丙炔腈 、 苯乙腈 、 苯甲腈 、 乙腈 、 乙炔
  参考文献：
  名称：

  Isomerization and Decomposition of Indole. Experimental Results and Kinetic Modeling

  摘要：

  The thermal reactions of indole were studied behind reflected shocks in a pressurized driver single-pulse shock tube over the temperature range 1050-1650 K and densities of similar to 3 x 10(-5) mol/cm(3). Similar to pyrrole, the main thermal reactions of indole are isomerizations. Three isomerization products are obtained under shock heating as a result of the pyrrole ring opening. These isomers are benzyl cyanide, o- and m-tolunitriles. Studies with toluene as a free-radical scavenger shows no effect on the production rates of these isomers. The decomposition products that were found in the postshock samples in decreasing order of abundance were C2H2, HCN, HC=CCN, C4H2, C6H5CN, CH3CN, and C6H6. Small quantities of C6H5-CH3, CH4, C5H5-CN, CH2CHCN, C5H6, C6H5-C=CH and traces of C2H4, CH2=C=CH2, CH3-C=CH, C2H4, C6H4, and C5H5-C=CH were also found in the postshock mixtures. The total disappearance of indole in terms of a first-order rate constant is given by k(total) = 10(15.78) exp(-83.6 x 10(3)/RT)s(-1) where R is expressed in units of cal/(K mol). At high temperatures the extent of fragmentation increases, and around 1300 K the fragmentation begins to exceeds that of the isomerizations. It is suggested that indole --> benzyl cyanide isomerization starts with cleavage of the C(9)-N(1) bond followed by two 1,2 H-atom migrations. The mechanism of indole --> tolunitrile isomerization involves a series of unimolecular steps which are preceded by the very fast indole <----> indolenine tautomerism. The thermal decomposition of indole is initiated by H-atom ejection from the reactant. A reaction scheme containing 48 species 109 elementary reactions accounts for the observed product distribution. First-order Arrhenius rate parameters for the formation of the various reaction products are given, a reaction scheme is suggested, and results of computer simulation and sensitivity analysis are shown. Differences and similarities in the reactions of pyrrole and indole are discussed.

  DOI：

  10.1021/jp971769+

文献信息

• [EN] CATALYTIC FLUORINATION PROCESS OF MAKING HYDROHALOALKANE<br/>[FR] PROCÉDÉ DE PRODUCTION D'UN HYDROHALOALCANE PAR FLUORATION CATALYTIQUE
  申请人：NAPPA MARIO JOSEPH

  公开号：WO2013071024A1

  公开（公告）日：2013-05-16

  The present disclosure provides a fluorination process which involves reacting a hydrohaloalkene of the formula RfCCl=CH2 with HF in a reaction zone in the presence of a fluorination catalyst selected from the group consisting of TaF5 and TiF4 to produce a product mixture containing a hydrohaloalkane of the formula RfCFClCH3, wherein Rf is a perfluorinated alkyl group.

  本公开提供了一种氟化过程，涉及在反应区中在氟化催化剂TaF5和TiF4所选的群组中的存在下，将化学式为RfCCl=CH2的氢卤烯与氢氟酸反应，以产生含有化学式为RfCFClCH3的氢卤烷的产物混合物，其中Rf是全氟烷基基团。
• Method of making hydrofluorocarbons
  申请人：Honeywell International Inc.

  公开号：US20040236160A1

  公开（公告）日：2004-11-25

  A manufacturing process for making hydrofluorocarbons (HFCs), by reacting a hydrochlorocarbon and HF in a liquid phase catalytic reactor using a large mole ratio of HF to hydrochlorocarbon to minimize formation of high boiling by-products and improve HF consumption and hydrofluorocarbon yields.

  一种制造氢氟碳化合物（HFCs）的制造工艺，通过在液相催化反应器中反应氢氯碳烃和氢氟酸，使用大量的氢氟酸与氢氯碳烃的摩尔比，以最小化高沸点副产物的生成，提高氢氟酸的消耗和氢氟碳化合物的产量。
• PYROLYSIS PROCESS
  申请人：Noelke Joseph Charles

  公开号：US20050137430A1

  公开（公告）日：2005-06-23

  The present invention relates to the pyrolysis of hydrochlorofluorocarbons to form fluoromonomers such as tetrafluoroethylene, the pyrolysis being carried out in a reaction zone lined with nickel and mechanically supported by a jacket of other corrosion resistant metal, the nickel lining providing an improved yield of valuable reaction products.

  本发明涉及氢氯氟烃的热解，以形成四氟乙烯等氟单体，热解是在镍衬里的反应区内进行的，并且通过其他耐腐蚀金属的夹套进行机械支撑，镍衬提供了更高产值的有价值的反应产物。
• PROCESS FOR PRODUCING FLUORINE-CONTAINING OLEFIN
  申请人：DAIKIN INDUSTRIES, LTD.

  公开号：US20160355453A1

  公开（公告）日：2016-12-08

  In the production of fluorine-containing olefins using a chlorine-containing alkane or a chlorine-containing alkene as a starting material, a process for producing a plurality of useful fluorine-containing olefins with high selectivity using the same raw material, the same equipment, and the same conditions is provided. The present invention provides a process for producing fluorine-containing olefins, the process comprising reacting a chlorine-containing compound represented by a specific formula and anhydrous hydrogen fluoride in the presence of oxidative gas and a fluorination catalyst, wherein the fluorination catalyst is a catalyst in which at least one metal element M selected from the group consisting of Group VIII and Group IX is present together with chromium. This production process can simultaneously produce two or more fluorine-containing olefin compounds, including HFO-1234yf and HFO-1234ze, with high selectivity.

  在使用含氯烷烃或含氯烯烃作为起始原料生产含氟烯烃时，提供了一种利用相同原材料、相同设备和相同条件生产多种有用的含氟烯烃且选择性高的工艺。本发明提供了一种生产含氟烯烃的工艺，包括在氧化性气体和氟化催化剂存在下，将特定化合物和无水氟化氢反应，其中所述氟化催化剂是一种催化剂，其中至少含有一种从第VIII族和第IX族中选择的金属元素M，与铬一起存在。该生产工艺可以同时高选择性地生产两种或更多种含氟烯烃化合物，包括HFO-1234yf和HFO-1234ze。
• [EN] PROCESS FOR THE CO-PRODUCTION OF OF 2,3,3,3-TETRAFLUOROPROPENE AND 1,3,3,3-TETRAFLUOROPROPENE<br/>[FR] PROCÉDÉ DE CO-PRODUCTION DE 2,3,3,3-TÉTRAFLUOROPROPÈNE ET DE 1,3,3,3-TÉTRAFLUOROPROPÈNE
  申请人：MEXICHEM FLUOR SA DE CV

  公开号：WO2017013407A1

  公开（公告）日：2017-01-26

  The present invention provides a method of producing 2,3,3,3-tetrafluoropropene (HFO- 1234yf), wherein the method comprises two or more reaction steps, at least one of said reaction steps comprising the production of 1,3,3,3-tetrafluoropropene (HFO-1234ze) and/or one or more HFO-1234ze precursors from one or more HFO-1234yf precursors, wherein at least a portion of the HFO-1234ze is recovered.

  本发明提供了一种生产2,3,3,3-四氟丙烯（HFO-1234yf）的方法，其中该方法包括两个或更多个反应步骤，至少其中一个反应步骤包括从一个或多个HFO-1234yf前体中生产1,3,3,3-四氟丙烯（HFO-1234ze）和/或一个或多个HFO-1234ze前体，其中至少部分HFO-1234ze被回收。

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