5-氟-2-(三氟甲基)苯甲酰氯 | 216144-70-6

• 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: 5-氟-2-(三氟甲基)苯甲酰氯
• 中文别名: α,α,α,5-四氟邻甲基苯甲酰氯；5-氟-2-三氟甲基苯甲酰氯
• 英文名称: 5-fluoro-2-trifluoromethyl benzoyl chloride
• 英文别名: 5-Fluoro-2-(trifluoromethyl)benzoyl chloride
• CAS: 216144-70-6
• 化学式: C₈H₃ClF₄O
• mdl: MFCD00083534
• 分子量: 226.558
• InChiKey: VHTVVTDYYXQDHS-UHFFFAOYSA-N

物化性质

• 沸点：
  169 °C (lit.)
• 密度：
  1.5 g/mL at 25 °C (lit.)
• 闪点：
  188 °F
• 稳定性/保质期：
  避氧化物、防水分和碱性物质的侵蚀。

计算性质

• 辛醇/水分配系数(LogP)：
  3.4
• 重原子数：
  14
• 可旋转键数：
  1
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.125
• 拓扑面积：
  17.1
• 氢给体数：
  0
• 氢受体数：
  5

安全信息

• 危险等级：
  8
• 危险品标志：
  C
• 安全说明：
  S23,S26,S36/37/39,S45
• 危险类别码：
  R34
• WGK Germany：
  3
• 海关编码：
  2916399090
• 包装等级：
  II
• 危险类别：
  8
• 危险品运输编号：
  UN 3265 8/PG 2

SDS

Revision number: 5
5-Fluoro-2-(trifluoromethyl)benzoyl Chloride
SAFETY DATA SHEET

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Section 1. IDENTIFICATION
5-Fluoro-2-(trifluoromethyl)benzoyl Chloride
Product name:


5
Revision number:

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Section 2. HAZARDS IDENTIFICATION
GHS classification
PHYSICAL HAZARDS
Category 4
Flammable liquids
Category 1
Corrosive to metals
HEALTH HAZARDS
Category 1B
Skin corrosion/irritation
Category 1
Serious eye damage/eye irritation
Not classified
ENVIRONMENTAL HAZARDS
GHS label elements, including precautionary statements
Pictograms or hazard symbols
Danger
Signal word
Combustible liquid
Hazard statements
May be corrosive to metals
Causes severe skin burns and eye damage
Precautionary statements:
Keep away from flames and hot surfaces.
[Prevention]
Keep only in original container.
Do not breathe dust/fume/gas/mist/vapours/spray.
Wash hands thoroughly after handling.
Wear protective gloves and eye/face protection.
IF INHALED: Remove victim to fresh air and keep at rest in a position comfortable for
[Response]
breathing.
IF SWALLOWED: Rinse mouth. Do NOT induce vomiting.
IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses,
if present and easy to do. Continue rinsing.
IF ON SKIN (or hair): Remove/Take off immediately all contaminated clothing. Rinse
skin with water/shower.
Wash contaminated clothing before reuse.
Immediately call a POISON CENTER or doctor/physician.
Absorb spillage to prevent material damage.
Store in a well-ventilated place. Keep cool.
[Storage]
Store locked up.

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Section 2. HAZARDS IDENTIFICATION
Dispose of contents/container through a waste management company authorized by
[Disposal]
the local government.

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Section 3. COMPOSITION/INFORMATION ON INGREDIENTS
Substance
Substance/mixture:
5-Fluoro-2-(trifluoromethyl)benzoyl Chloride
Components:
>98.0%(GC)(T)
Percent:
216144-70-6
CAS Number:
α,α,α,5-Tetrafluoro-o-toluoyl Chloride
Synonyms:
C8H3ClF4O
Chemical Formula:

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Section 4. FIRST AID MEASURES
Remove victim to fresh air and keep at rest in a position comfortable for breathing.
Inhalation:
Immediately call a POISON CENTER or doctor/physician.
Remove/Take off immediately all contaminated clothing. Gently wash with plenty of
Skin contact:
soap and water. Immediately call a POISON CENTER or doctor/physician.
Rinse cautiously with water for several minutes. Remove contact lenses, if present
Eye contact:
and easy to do. Continue rinsing.Immediately call a POISON CENTER or
doctor/physician.
Immediately call a POISON CENTER or doctor/physician. Rinse mouth. Do NOT
Ingestion:
induce vomiting.
A rescuer should wear personal protective equipment, such as rubber gloves and air-
Protection of first-aiders:
tight goggles.

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Section 5. FIRE-FIGHTING MEASURES
Dry chemical, carbon dioxide.
Suitable extinguishing
media:
Unsuitable extinguishing Water
media:
Specific hazards arising Take care as it may decompose upon combustion or in high temperatures to
generate poisonous fume.
from the chemical:
Precautions for firefighters: Fire-extinguishing work is done from the windward and the suitable fire-extinguishing
method according to the surrounding situation is used. Uninvolved persons should
evacuate to a safe place. In case of fire in the surroundings: Remove movable
containers if safe to do so.
When extinguishing fire, be sure to wear personal protective equipment.
Special protective
equipment for firefighters:

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Section 6. ACCIDENTAL RELEASE MEASURES
Use extra personal protective equipment (self-contained breathing apparatus). Keep
Personal precautions,
protective equipment and people away from and upwind of spill/leak. Ensure adequate ventilation. Entry to non-
emergency procedures: involved personnel should be controlled around the leakage area by roping off, etc.
Environmental precautions: Prevent product from entering drains.
Methods and materials for Absorb spilled material in a suitable absorbent (e.g. rag, dry sand, earth, saw-dust).
containment and cleaning In case of large amount of spillage, contain a spill by bunding. Adhered or collected
up: material should be promptly disposed of, in accordance with appropriate laws and
regulations.
Prevention of secondary Do not allow contact with water. Remove all sources of ignition. Fire-extinguishing
devices should be prepared in case of a fire. Use spark-proof tools and explosion-
hazards:
proof equipment.

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Section 7. HANDLING AND STORAGE
Precautions for safe handling

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Section 7. HANDLING AND STORAGE
Handling is performed in a well ventilated place. Wear suitable protective equipment.
Technical measures:
Prevent generation of vapour or mist. Keep away from flames and hot surfaces. Take
measures to prevent the build up of electrostatic charge. Use explosion-proof
equipment. Wash hands and face thoroughly after handling.
Use a closed system, ventilation.
Advice on safe handling: Avoid contact with skin, eyes and clothing.
May develop pressure. Open carefully.
Use corrosive resistant equipment.
Conditions for safe storage, including any
incompatibilities
Keep container tightly closed. Store in a cool, dark and well-ventilated place.
Storage conditions:
Store under inert gas.
Protect from moisture.
Store locked up.
Store away from incompatible materials such as oxidizing agents.
Moisture-sensitive
Comply with laws. Keep only in original container.
Packaging material:

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Section 8. EXPOSURE CONTROLS / PERSONAL PROTECTION
Install a closed system or local exhaust. Also install safety shower and eye bath.
Engineering controls:
Personal protective equipment
Respiratory protection: Half or full facepiece respirator, self-contained breathing apparatus(SCBA), supplied
air respirator, etc. Use respirators approved under appropriate government standards
and follow local and national regulations.
Impervious gloves.
Hand protection:
Safety goggles. A face-shield, if the situation requires.
Eye protection:
Skin and body protection: Impervious protective clothing. Protective boots, if the situation requires.

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Section 9. PHYSICAL AND CHEMICAL PROPERTIES
Liquid
Physical state (20°C):
Clear
Form:
Colorless - Slightly pale yellow
Colour:
No data available
Odour:
pH: No data available
Melting point/freezing point:No data available
169°C
Boiling point/range:
87°C
Flash point:
Flammability or explosive
limits:
No data available
Lower:
No data available
Upper:
1.50
Relative density:
Solubility(ies):
No data available
[Water]
No data available
[Other solvents]

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Section 10. STABILITY AND REACTIVITY
Stable under proper conditions.
Chemical stability:
Possibility of hazardous Decomposes in contact with water and liberates toxic gases.
reactions:
Open flame, Moisture
Conditions to avoid:
Incompatible materials: Oxidizing agents, Bases, Water
Hazardous decomposition Carbon monoxide, Carbon dioxide, Hydrogen fluoride, Hydrogen chloride
products:

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Section 11. TOXICOLOGICAL INFORMATION
No data available
Acute Toxicity:

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Section 11. TOXICOLOGICAL INFORMATION
Skin corrosion/irritation: No data available
No data available
Serious eye
damage/irritation:
No data available
Germ cell mutagenicity:
Carcinogenicity:
No data available
IARC =
No data available
NTP =
No data available
Reproductive toxicity:

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Section 12. ECOLOGICAL INFORMATION
Ecotoxicity:
No data available
Fish:
No data available
Crustacea:
No data available
Algae:
Persistence / degradability: No data available
No data available
Bioaccumulative
potential(BCF):
Mobility in soil
No data available
Log Pow:
No data available
Soil adsorption (Koc):
No data available
Henry's Law
constant(PaM3/mol):

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Section 13. DISPOSAL CONSIDERATIONS
Recycle to process, if possible. Consult your local regional authorities. You may be able to burn in a chemical
incinerator equipped with an afterburner and scrubber system. Observe all federal, state and local regulations when
disposing of the substance.

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Section 14. TRANSPORT INFORMATION
8: Corrosive.
Hazards Class:
3265
UN-No:
Corrosive liquid, acidic, organic, n.o.s.
Proper shipping name:
II
Packing group:

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Section 15. REGULATORY INFORMATION
Safe management ordinance of dangerous chemical product (State Council announces on January 26, 2002
and revised on February 16,2011): Safe use and production, the storage of a dangerous chemical, transport,
loading and unloading were prescribed.

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SECTION 16 - ADDITIONAL INFORMATION
N/A

反应信息

• 作为反应物：
  描述：

  5-氟-2-(三氟甲基)苯甲酰氯 在 palladium on activated charcoal 、 氢气 、 N,N-二异丙基乙胺 作用下， 以 甲醇 、 二氯甲烷 为溶剂， 反应 32.0h， 生成 (5-fluoro-2-trifluoromethylphenyl)piperazin-1-ylmethanone
  参考文献：
  名称：

  Piperazine derivatives and their use as therapeutic agents

  摘要：

  公开号：

  EP2316827B1
• 作为产物：
  描述：

  5-氟-2-三氟甲基苯甲酸 在 4-二甲氨基吡啶 、 草酰氯 作用下， 以 二氯甲烷 为溶剂， 反应 0.67h， 生成 5-氟-2-(三氟甲基)苯甲酰氯
  参考文献：
  名称：

  HERBICIDAL COMPOUNDS

  摘要：

  本发明涉及一种控制杂草的方法，该方法包括向生长地点施加一种除草剂组合物，该组合物包括式（I）的化合物或其农业上可接受的盐，其中X、R1、R2、R4和R5如本文所定义。本发明还涉及新型除草剂化合物，包括所述化合物的除草剂组合物以及其用于控制杂草的应用，特别是在有用植物的农作物中。

  公开号：

  US20140371067A1

文献信息

• NOVEL COMPOUNDS AS CANNABINOID RECEPTOR LIGANDS AND USES THEREOF
  申请人：Florjancic S. Alan

  公开号：US20080058335A1

  公开（公告）日：2008-03-06

  The present invention relates to compounds of formula (I), or pharmaceutical salts, prodrugs, salts of prodrugs, or combinations thereof, wherein R 1 , R 2 , R 3 , and L 1 are defined in the specfication, compositions comprising such compounds, and methods of treating conditions and disorders using such compounds and compositions. The present invention also relates to compounds of formula (II), or pharmaceutical salts, prodrugs, salts of prodrugs, or combinations thereof, wherein R 1a , R 2a and (Rx)n are as defined in the specification, compositions comprising such compounds, and methods of treating conditions and disorders using such compounds and compositions.

  本发明涉及式(I)的化合物，或药用盐、前药、前药的盐或其组合物， 其中R 1 ，R 2 ，R 3 和L 1 在规范中定义，包含这种化合物的组合物，以及使用这种化合物和组合物治疗疾病和疾病的方法。本发明还涉及式(II)的化合物，或药用盐、前药、前药的盐或其组合物， 其中R 1a ，R 2a 和(Rx)n如规范中定义，包含这种化合物的组合物，以及使用这种化合物和组合物治疗疾病和疾病的方法。
• [EN] HETEROCYCLIC DERIVATIVES AND THEIR USE AS STEAROYL-COA DESATURASE INHIBITORS<br/>[FR] DERIVES HETEROCYCLIQUES ET LEUR UTILISATION EN TANT QU'INHIBITEURS DE LA STEAROYL-COA DESATURASE
  申请人：XENON PHARMACEUTICALS INC

  公开号：WO2006034441A1

  公开（公告）日：2006-03-30

  Methods of treating an SCD-mediated disease or condition in a mammal, preferably a human, are disclosed, wherein the methods comprise administering to a mammal in need thereof a compound of formula (I) where x, y, J, K, W, V, R3, R4, R5, R5a, R6, R6a, R7, R7a, R8 and R8a are defined herein. Pharmaceutical compositions comprising the compounds of formula (I) are also disclosed.

  本发明公开了治疗哺乳动物，尤其是人类患有SCD介导的疾病或症状的方法，其中所述方法包括向需要的哺乳动物施用式(I)的化合物，其中在此处定义了x、y、J、K、W、V、R3、R4、R5、R5a、R6、R6a、R7、R7a、R8和R8a。还公开了包含式(I)化合物的药物组合物。
• NOVEL PIPERAZINE DERIVATIVES AS INHIBITORS OF STEAROYL-CoA DESATURASE
  申请人：Bischoff Alexander

  公开号：US20100160323A1

  公开（公告）日：2010-06-24

  The present invention relates to piperazine derivatives that act as inhibitors of stearoyl-CoA desaturase. The invention also relates to methods of preparing the compounds, compositions containing the compounds, and to methods of treatment using the compounds.

  本发明涉及作为硬脂酰辅酶A去饱和酶抑制剂的哌嗪衍生物。该发明还涉及制备这些化合物的方法、含有这些化合物的组合物，以及使用这些化合物进行治疗的方法。
• [EN] NOVEL COMPOUNDS AS CANNABINOID RECEPTOR LIGANDS AND USES THEREOF<br/>[FR] NOUVEAUX COMPOSÉS EN TANT QUE LIGANDS DE RÉCEPTEUR DE CANNABINOÏDE ET LEURS UTILISATIONS
  申请人：ABBOTT LAB

  公开号：WO2009067613A1

  公开（公告）日：2009-05-28

  The present invention relates to compounds of formula (I), or pharmaceutical salts, prodrugs, salts of prodrugs, or combinations thereof, formula (I). wherein R1, R2, R3, R4, and L1 are defined in the specfication, compositions comprising such compounds, and methods of treating conditions and disorders using such compounds and compositions. The present invention also relates to compounds of formula (II), or pharmaceutical salts, prodrugs, salts of prodrugs, or combinations thereof, formula (II). wherein R1a, R2a, Rx, and n are as defined in the specification, compositions comprising such compounds, and methods of treating conditions and disorders using such compounds and compositions.

  本发明涉及式(I)的化合物，或药用盐、前药、前药的盐或其组合物，式(I)。其中R1、R2、R3、R4和L1在规范中定义，包括含有这种化合物的组合物，以及使用这种化合物和组合物治疗疾病和疾病的方法。本发明还涉及式(II)的化合物，或药用盐、前药、前药的盐或其组合物，式(II)。其中R1a、R2a、Rx和n如规范中定义，包括含有这种化合物的组合物，以及使用这种化合物和组合物治疗疾病和疾病的方法。
• [EN] BICYCLIC HETEROCYCLIC COMPOUNDS AS ROR GAMMA MODULATORS<br/>[FR] COMPOSÉS HÉTÉCYCLIQUES BICYCLIQUES UTILISÉS EN TANT QUE MODULATEURS DES ROR-GAMMA
  申请人：GLENMARK PHARMACEUTICALS SA

  公开号：WO2015008234A1

  公开（公告）日：2015-01-22

  The present disclosure is directed to compounds of formula (I), and pharmaceutically acceptable salts thereof, as modulator of retinoid-related orphan receptor gamma t (RORγt). These compounds prevent, inhibit, or suppress the action of RORγt and are therefore useful in the treatment of RORγt mediated disease, disorder, syndrome or condition such as pain, inflammation, COPD, asthma, rheumatoid arthritis, colitis, multiple sclerosis, neurodegenerative diseases or cancer.

  本公开涉及式(I)的化合物及其药用盐，作为视黄醇相关孤儿受体γt（RORγt）的调节剂。这些化合物可以预防、抑制或抑制RORγt的作用，因此在治疗由RORγt介导的疾病、紊乱、综合症或状况，如疼痛、炎症、慢性阻塞性肺病（COPD）、哮喘、类风湿关节炎、结肠炎、多发性硬化、神经退行性疾病或癌症方面具有用处。