2,3,4-三氟三氟甲苯 | 393-01-1

• 物质功能分类: 有机原料 - 有机氟化合物 - 氟甲苯系列
• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 中文名称: 2,3,4-三氟三氟甲苯
• 中文别名: 1.2,3-三氟-4-(三氟甲基)苯
• 英文名称: 1,2,3-trifluoro-4-(trifluoromethyl)benzene
• 英文别名: 2,3,4-trifluorotrifluorotoluene；2,3,4-Trifluoro-trifluoromethylbenzene；2,3,4-trifluorobenzotrifluoride
• CAS: 393-01-1
• 化学式: C₇H₂F₆
• mdl: MFCD02683042
• 分子量: 200.083
• InChiKey: KJOHHPPNYVMWRE-UHFFFAOYSA-N

物化性质

• 沸点：
  147.23°C (rough estimate)
• 密度：
  1.6044 (rough estimate)

计算性质

• 辛醇/水分配系数(LogP)：
  3.1
• 重原子数：
  13
• 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：
  0
• 氢给体数：
  0
• 氢受体数：
  6

安全信息

• 危险品标志：
  Xi-F,F,Xi
• 安全说明：
  S16,S26,S37/39
• 危险类别码：
  R36/37/38,R11
• 海关编码：
  2903999090

SDS

Name:	2 3 4-Trifluorobenzotrifluoride Material Safety Data Sheet
Synonym:
CAS:	393-01-1

Section 1 - Chemical Product MSDS Name:2 3 4-Trifluorobenzotrifluoride Material Safety Data Sheet
Synonym:

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Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
393-01-1	2,3,4-Trifluorobenzotrifluoride		unlisted

Hazard Symbols: XI F
Risk Phrases: 11 36/37/38

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Section 3 - HAZARDS IDENTIFICATION
EMERGENCY OVERVIEW
Highly flammable. Irritating to eyes, respiratory system and skin.
Potential Health Effects
Eye:
Causes eye irritation.
Skin:
Causes skin irritation. May be harmful if absorbed through the skin.
Ingestion:
May cause irritation of the digestive tract. May be harmful if swallowed.
Inhalation:
Causes respiratory tract irritation. May be harmful if inhaled.
Chronic:
Not available.

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Section 4 - FIRST AID MEASURES
Eyes: 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.
Ingestion:
Get medical aid. 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.
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.
Extinguishing Media:
Use carbon dioxide or dry chemical.

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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. Remove all sources of ignition.
Use a spark-proof tool.

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Section 7 - HANDLING and STORAGE
Handling:
Use spark-proof tools and explosion proof equipment. Avoid breathing dust, vapor, mist, or gas. Avoid contact with skin and eyes.
Storage:
Keep away from sources of ignition. Store in a cool, dry place.
Store in a tightly closed container. Flammables-area.

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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# 393-01-1: Personal Protective Equipment Eyes: Not available.
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: light yellow - clear to light yellow
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: C7H2F6
Molecular Weight: 200.0044

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Section 10 - STABILITY AND REACTIVITY
Chemical Stability:
Not available.
Conditions to Avoid:
Incompatible materials, ignition sources.
Incompatibilities with Other Materials:
Oxidizing agents.
Hazardous Decomposition Products:
Carbon monoxide, carbon dioxide, hydrogen fluoride gas.
Hazardous Polymerization: Has not been reported

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Section 11 - TOXICOLOGICAL INFORMATION
RTECS#:
CAS# 393-01-1 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
2,3,4-Trifluorobenzotrifluoride - 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
Not regulated as a hazardous material.
IMO
Not regulated as a hazardous material.
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 F
Risk Phrases:
R 11 Highly flammable.
R 36/37/38 Irritating to eyes, respiratory system
and skin.
Safety Phrases:
S 16 Keep away from sources of ignition - No
smoking.
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# 393-01-1: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 393-01-1 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 393-01-1 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：

  2,3,4-三氟三氟甲苯 生成 4-氨基-2,3-二氟三氟甲苯
  参考文献：
  名称：

  SIRRENBERG, WILHELM;MARHOLD, ALBRECHT;BECKER, BENEDIKT;STENDEL, WILHELM

  摘要：

  DOI：
• 作为产物：
  描述：

  2,3,4-三氟苯甲酸 在 sulfur tetrafluoride 、 氢氟酸 作用下， 反应 24.0h， 以82%的产率得到2,3,4-三氟三氟甲苯
  参考文献：
  名称：

  （杂）芳族酸的脱氧氟化。

  摘要：

  通过用四氟化硫对肉桂酸和（杂）芳族羧酸进行脱氧氟化反应，合成了不同的三氟甲基取代的化合物。所得产物用作制备新型氟化氨基酸，苯胺和脂肪胺的原料，这些氟化物是药物化学和农业化学的重要组成部分。

  DOI：

  10.1021/acs.joc.9b03011

文献信息

• Mechanochemical Transformation of CF ₃ Group: Synthesis of Amides and Schiff Bases
  作者：Satenik Mkrtchyan、Michał Jakubczyk、Suneel Lanka、Muhammad Yar、Khurshid Ayub、Mohanad Shkoor、Michael Pittelkow、Viktor O. Iaroshenko

  DOI：10.1002/adsc.202100538

  日期：2021.12.21

  transformations of CF3 group with nitro compounds into amides or Schiff bases employing Ytterbia as a catalyst. This process proceeds via C−F bond activation, accompanied with utilisation of Si-based reductants/oxygen scavengers – reductants of the nitro group. The scope and limitations of the disclosed methodologies are thoroughly studied. To the best of our knowledge, this work is the first example of

  我们使用 Ytterbia 作为催化剂，将 CF 3基团与硝基化合物的两种温和、无溶剂机械化学偶联转化为酰胺或席夫碱。该过程通过 C-F 键活化进行，同时使用基于硅的还原剂/氧清除剂——硝基的还原剂。对所公开的方法的范围和限制进行了彻底的研究。据我们所知，这项工作是机械能促进惰性 CF 3基团转化为其他功能的第一个例子。
• Hydrogen Bond Directed Photocatalytic Hydrodefluorination and Methods of Use Thereof
  申请人：The Board of Regents for Oklahoma State University

  公开号：US20200399196A1

  公开（公告）日：2020-12-24

  Methods of synthesizing compounds comprising fluorinated aryl groups are disclosed, wherein said methods utilize hydrogen bond directed photocatalytic hydrodefluorination.

  揭示了合成含氟芳基化合物的方法，其中所述方法利用氢键定向的光催化脱氟化反应。
• Process for the preparation of polyhalogenated benzotrifluorides,
  申请人：Bayer Aktiengesellschaft

  公开号：US05599980A1

  公开（公告）日：1997-02-04

  Polyhalogenated benzotrifluorides can be reacted with chlorides from the series of Friedel-Crafts catalysts to give the corresponding benzotrichlorides, which can be hydrolysed by water in the presence of iron(III) chloride to give the corresponding benzoyl chlorides. These are suitable as intermediate products for the preparation of active compounds for medicaments and feed additives.

  多卤代苯三氟化物可以与弗里德尔-克拉夫特催化剂系列中的氯化物发生反应，生成相应的苯三氯化物，这些苯三氯化物可以在铁(III)氯化物存在的情况下被水水解，生成相应的苯甲酰氯。这些产物适用于制备药物和饲料添加剂的活性化合物的中间产物。
• Fungicidal 3-cyano-4-phenyl-pyrrole derivatives
  申请人：Bayer Aktiengesellschaft

  公开号：US04952601A1

  公开（公告）日：1990-08-28

  Fungicidal 3-cyano-4-phenyl-pyrrole derivatives of the formula ##STR1## in which Ar stands for trisubstituted, tetrasubstituted or pentasubstituted phenyl.

  公式为##STR1##的杀真菌3-氰基-4-苯基-吡咯衍生物，其中Ar代表三取代、四取代或五取代苯基。
• Trifluoromethylaminobenzenes containing fluorine and/or chlorine and
  申请人：Bayer Aktiengesellschaft

  公开号：US05082971A1

  公开（公告）日：1992-01-21

  Trifluoromethylaminobenzenes containing fluorine and/or chlorine, in which the trifluoromethyl groups are situated in the 1-position, the amino group a) is situated in the 2-position and a fluorine atom is situated in the 6-position or two fluorine atoms are situated in the 5- and 6-position or a fluorine atom is situated in the 5-position and a chlorine atom is situated in the 6-position or b) is situated in the 3-position and a fluorine atom is situated in the 2-position or two fluorine atoms are situated in the 2- and 6-position or a chlorine atom is situated in the 2-position and a fluorine atom is situated in the 6-position or c) is situated in the 4-position and a fluorine atom is situated in the 2-position and additionally a further fluorine atom is situated in the 3- or 6-position or two further fluorine atoms are situated in the 5- and 6-position or a further fluorine atom is situated in the 6-position and two chlorine atoms are situated in the 3- and 5-position or a chlorine atom is situated in the 3-position to two chlorine atoms are situated in the 3- and 5-position or d) is situated in the 4-position and two fluorine atoms are situated in the 3- and 5-position or two chlorine atoms are situated in the 2- and 3-position or a fluorine atom is situated in the 3-position and a chlorine atom is situated in the 5-position or e) is situated in the 2-, 3- or 4-position and three fluorine atoms are situated on the aromatic ring and a process for their preparation.

  含氟和/或氯的三氟甲基氨基苯，其中三氟甲基基团位于1-位置，氨基团 a）位于2-位置，氟原子位于6-位置或两个氟原子位于5-和6-位置或氟原子位于5-位置，氯原子位于6-位置或 b）位于3-位置，氟原子位于2-位置或两个氟原子位于2-和6-位置或氯原子位于2-位置，氟原子位于6-位置或 c）位于4-位置，氟原子位于2-位置，另外还有一个氟原子位于3-或6-位置或两个额外的氟原子位于5-和6-位置或另外一个氟原子位于6-位置，两个氯原子位于3-和5-位置或氯原子位于3-位置，两个氯原子位于3-和5-位置或 d）位于4-位置，两个氟原子位于3-和5-位置或两个氯原子位于2-和3-位置或氟原子位于3-位置，氯原子位于5-位置或 e）位于2-、3-或4-位置，芳香环上有三个氟原子以及其制备方法。