4-氯-2-三氟甲基苯硼酸 | 313545-41-4

• 物质功能分类: 化学试剂 - 有机试剂 - 硼酸
• 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: 4-氯-2-三氟甲基苯硼酸
• 中文别名: 2-三氟甲基-4-4氯硼酸；4-氯-2-(三氟甲基)苯硼酸；2-三氟甲基-4-氯苯硼酸
• 英文名称: [4-chloro-2-(trifluoromethyl)phenyl]boronic acid
• 英文别名: 4-Chloro-2-(trifluoromethyl)phenylboronic acid
• CAS: 313545-41-4
• 化学式: C₇H₅BClF₃O₂
• 分子量: 224.375
• InChiKey: YAPBOBGBYQQYHX-UHFFFAOYSA-N

物化性质

• 熔点：
  70-72
• 沸点：
  287.6±50.0 °C(Predicted)
• 密度：
  1.49±0.1 g/cm3(Predicted)
• 溶解度：
  溶于甲醇

计算性质

• 辛醇/水分配系数(LogP)：
  1.04
• 重原子数：
  14
• 可旋转键数：
  1
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.14
• 拓扑面积：
  40.5
• 氢给体数：
  2
• 氢受体数：
  5

安全信息

• 危险等级：
  IRRITANT
• 危险品标志：
  Xi
• 海关编码：
  2931900090
• 危险性防范说明：
  P305+P351+P338
• 危险性描述：
  H319

SDS

4-Chloro-2-(trifluoromethyl)phenylboronic Acid Revision number: 6
(contains varying amounts of Anhydride)
SAFETY DATA SHEET

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Section 1. IDENTIFICATION
Product name: 4-Chloro-2-(trifluoromethyl)phenylboronic Acid (contains varying amounts of
Anhydride)

Revision number: 6

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Section 2. HAZARDS IDENTIFICATION
GHS classification
Not classified
PHYSICAL HAZARDS
HEALTH HAZARDS
Category 2
Skin corrosion/irritation
Serious eye damage/eye irritation Category 2A
ENVIRONMENTAL HAZARDS Not classified
GHS label elements, including precautionary statements
Pictograms or hazard symbols
Signal word Warning
Causes skin irritation
Hazard statements
Causes serious eye irritation
Precautionary statements:
[Prevention] Wash hands thoroughly after handling.
Wear protective gloves/eye protection/face protection.
[Response] IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses,
if present and easy to do. Continue rinsing.
If eye irritation persists: Get medical advice/attention.
IF ON SKIN: Gently wash with plenty of soap and water.
If skin irritation occurs: Get medical advice/attention.
Take off contaminated clothing and wash before reuse.

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Section 3. COMPOSITION/INFORMATION ON INGREDIENTS
Substance
Substance/mixture:
Components: 4-Chloro-2-(trifluoromethyl)phenylboronic Acid (contains varying amounts of
Anhydride)
Percent: ....
313545-41-4
CAS Number:
Synonyms: 4-Chloro-2-(trifluoromethyl)benzeneboronic Acid (contains varying amounts of
Anhydride)
Chemical Formula: C7H5BClF3O2
(contains varying amounts of Anhydride)

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Section 4. FIRST AID MEASURES
Inhalation: Remove victim to fresh air and keep at rest in a position comfortable for breathing.
Get medical advice/attention if you feel unwell.
Skin contact: Remove/Take off immediately all contaminated clothing. Gently wash with plenty of
soap and water. If skin irritation or rash occurs: Get medical advice/attention.
Eye contact: Rinse cautiously with water for several minutes. Remove contact lenses, if present
and easy to do. Continue rinsing. If eye irritation persists: Get medical
advice/attention.
Ingestion: Get medical advice/attention if you feel unwell. Rinse mouth.
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
Suitable extinguishing Dry chemical, foam, water spray, carbon dioxide.
media:
Specific hazards arising Take care as it may decompose upon combustion or in high temperatures to
from the chemical: generate poisonous fume.
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.
Special protective When extinguishing fire, be sure to wear personal protective equipment.
equipment for firefighters:

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Section 6. ACCIDENTAL RELEASE MEASURES
Personal precautions, Use personal protective equipment. Keep people away from and upwind of spill/leak.
protective equipment and Entry to non-involved personnel should be controlled around the leakage area by
emergency procedures: roping off, etc.
Environmental precautions: Prevent product from entering drains.
Methods and materials for Sweep dust to collect it into an airtight container, taking care not to disperse it.
containment and cleaning Adhered or collected material should be promptly disposed of, in accordance with
up: appropriate laws and regulations.

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Section 7. HANDLING AND STORAGE
Precautions for safe handling
Technical measures: Handling is performed in a well ventilated place. Wear suitable protective equipment.
Prevent dispersion of dust. Wash hands and face thoroughly after handling.
Use a local exhaust if dust or aerosol will be generated.
Advice on safe handling: Avoid contact with skin, eyes and clothing.
Conditions for safe storage, including any
incompatibilities
Storage conditions: Keep container tightly closed. Store in a cool and dark place.
Store away from incompatible materials such as oxidizing agents.
Comply with laws.
Packaging material:

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Section 8. EXPOSURE CONTROLS / PERSONAL PROTECTION
Engineering controls: Install a closed system or local exhaust as possible so that workers should not be
exposed directly. Also install safety shower and eye bath.
Personal protective equipment
Respiratory protection: Dust respirator. Follow local and national regulations.
Hand protection: Protective gloves.
Safety glasses. A face-shield, if the situation requires.
Eye protection:
Skin and body protection: Protective clothing. Protective boots, if the situation requires.

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Section 9. PHYSICAL AND CHEMICAL PROPERTIES
Physical state (20°C): Solid
(contains varying amounts of Anhydride)

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Section 9. PHYSICAL AND CHEMICAL PROPERTIES
Form: Crystal- Powder
Colour: White - Very pale yellow
Odour: No data available
pH: No data available
Melting point/freezing point:182°C
Boiling point/range: No data available
Flash point: No data available
Flammability or explosive
limits:
Lower: No data available
Upper: No data available
Relative density: No data available
Solubility(ies):
[Water] No data available
[Other solvents]
Soluble: Methanol

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Section 10. STABILITY AND REACTIVITY
Stable under proper conditions.
Chemical stability:
Possibility of hazardous No special reactivity has been reported.
reactions:
Incompatible materials: Oxidizing agents
Hazardous decomposition Carbon monoxide, Carbon dioxide, Boron oxides , Hydrogen fluoride, Hydrogen
products: chloride

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

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Section 12. ECOLOGICAL INFORMATION
Ecotoxicity:
Fish: No data available
No data available
Crustacea:
Algae: No data available
Persistence / degradability: No data available
Bioaccumulative No data available
potential(BCF):
Mobility in soil
No data available
Log Pow:
Soil adsorption (Koc): No data available
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 dissolve or mix material
with a combustible solvent and burn in a chemical incinerator equipped with an afterburner and scrubber system.
Observe all federal, state and local regulations when disposing of the substance.
(contains varying amounts of Anhydride)

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Section 14. TRANSPORT INFORMATION
Hazards Class: Does not correspond to the classification standard of the United Nations
UN-No: Not listed

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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：

  4-氯-2-三氟甲基苯硼酸 在 四(三苯基膦)钯 盐酸 、 草酰氯 、 水 、 sodium carbonate 、 N,N-二异丙基乙胺 、 sodium hydroxide 、 sodium t-butanolate 作用下， 以 四氢呋喃 、 甲醇 、 二氯甲烷 、 N,N-二甲基乙酰胺 、 水 、 甲苯 为溶剂， 反应 13.0h， 生成 5-[4-chloro-2-(trifluoromethyl)phenyl]-1-[(1R,2S)-2-hydroxy-1-methylpropyl]-4-methyl-N-[4-(methylsulfonyl)phenyl]-1H-pyrrole-3-carboxamide
  参考文献：
  名称：

  [EN] ATROPISOMERS OF (HYDROXYALKYL) PYRROLE DERIVATIVES
  [FR] ATROPOISOMÈRES DE DÉRIVÉS DE (HYDROXYALKYL)PYRROLE

  摘要：

  本发明涉及一种用于预防和/或治疗心血管疾病的化合物。该化合物是由以下通式（I）所代表的化合物的异构体：其中，R1代表C1-C3烷基；R2代表2-羟基-C4-C6烷基；R3代表卤素基，卤素-C1-C3烷基等；R4代表氢原子，卤素基等；R5代表C1-C3烷基；R6代表氢原子，卤素基等，或其对映异构体。

  公开号：

  WO2010042622A1
• 作为产物：
  描述：

  2,5-二氯三氟甲苯 在 magnesium 、 2-溴丙烷 、 lithium chloride 作用下， 以 四氢呋喃 为溶剂， 反应 9.0h， 生成 4-氯-2-三氟甲基苯硼酸
  参考文献：
  名称：

  WO2024083545A1

  摘要：

  公开号：

文献信息

• ANTI-VIRAL COMPOUNDS, COMPOSITIONS, AND METHODS OF USE
  申请人：Leivers Martin Robert

  公开号：US20090226398A1

  公开（公告）日：2009-09-10

  Disclosed are compounds and compositions of Formula (I), pharmaceutically acceptable salts and solvates thereof, and their preparation and uses for treating viral infections mediated at least in part by a virus in the Flaviviridae family of viruses.

  披露了公式(I)的化合物和组合物、药物可接受的盐和溶剂化物，以及它们的制备和使用，用于治疗至少部分由黄病毒科病毒家族中的病毒介导的病毒感染。
• PARASITICIDAL COMPOSITIONS COMPRISING BENZIMIDAZOLE DERIVATIVES, METHODS AND USES THEREOF
  申请人：MERIAL LIMITED

  公开号：US20130281392A1

  公开（公告）日：2013-10-24

  The invention relates to oral, topical or injectable compositions for combating liver fluke parasites in mammals, comprising at least one benzimidazole derivative active agent. The invention also provides for an improved method for eradicating and controlling liver fluke parasite infections and infestations in a mammal comprising administering the compositions of the invention to the mammal in need thereof.

  该发明涉及用于对抗哺乳动物体内肝吸虫寄生虫的口服、局部或注射组合物，包括至少一种苯并咪唑衍生物活性剂。该发明还提供了一种改进的方法，用于根除和控制哺乳动物体内肝吸虫寄生虫感染和寄生，包括向需要的哺乳动物体内施用该发明的组合物。
• [EN] NOVEL COMPOUNDS<br/>[FR] NOUVEAUX COMPOSÉS
  申请人：GLAXO GROUP LTD

  公开号：WO2013029338A1

  公开（公告）日：2013-03-07

  Disclosed are novel retinoid-related orphan receptor gamma (RORy) modulators and their use in the treatment of diseases mediated by RORy.

  揭示了一种新型的视黄醇相关孤儿受体γ（RORγ）调节剂，以及它们在治疗由RORγ介导的疾病中的用途。
• 1-Hydroxyanthraquinones Containing Aryl Substituents as Potent and Selective Anticancer Agents
  作者：Nafisa S. Sirazhetdinova、Victor A. Savelyev、Tatyana S. Frolova、Dmitry S. Baev、Lyubov S. Klimenko、Ivan V. Chernikov、Olga S. Oleshko、Teresa A. Sarojan、Andrey G. Pokrovskii、Elvira E. Shults

  DOI：10.3390/molecules25112547

  日期：——

  1-hydroxy-9,10-antraquinones (anthracene-9,10-diones) were prepared by Suzuki–Miyaura cross-coupling reaction of 1-hydroxy-2-bromoanthraquinone, 1-hydroxy-4-iodoanthraquinone or 1-hydroxy-2,4-dibromoanthraquinone with arylboronic acids. The cross-coupling reaction of 2,4-dibromo-9,10-anthraquinone with arylboronic acids provide a convenient approach to 2,4-bis arylated 1-hydroxyanthraquinones with a variety

  一系列基于 1,2-、1,4-二取代或 1,2,4-三取代蒽醌的化合物被设计、合成、表征和生物学评估，以用于抗癌功效。通过 1-羟基-2-溴蒽醌、1-羟基-4-碘蒽醌的 Suzuki-Miyaura 交叉偶联反应制备 2-或 4-芳基化 1-羟基-9,10-蒽醌（蒽-9,10-二酮）或 1-羟基-2,4-二溴蒽醌与芳基硼酸。2,4-二溴-9,10-蒽醌与芳基硼酸的交叉偶联反应为2,4-双芳基化1-羟基蒽醌在2和4位具有多种芳基取代基提供了一种方便的方法。使用常规 MTT 测定法评估新蒽醌衍生物的细胞毒性。数据显示，在整个系列 3、15、16、25、27、28 与市售参考药物阿霉素对人胶质母细胞瘤细胞 SNB-19、前列腺癌 DU-145 或乳腺癌细胞 MDA-MB-231 的效力相当，并且对人端粒酶 (h-TERT) 永生化肺成纤维细胞相对安全. 结果表明，合成的 2-芳基、4-芳基-和 2
• PARASITICIDAL COMPOSITIONS COMPRISING INDOLE DERIVATIVES, METHODS AND USES THEREOF
  申请人：MERIAL, INC.

  公开号：US20150366198A1

  公开（公告）日：2015-12-24

  The invention relates to oral, topical or injectable compositions for combating liver fluke parasites in mammals, comprising at least one indole derivative active agent. The invention also provides for an improved method for eradicating and controlling liver fluke parasite infections and infestations in a mammal comprising administering the compositions of the invention to the mammal in need thereof.

  该发明涉及用于对抗哺乳动物体内肝吸虫寄生虫的口服、局部或注射组合物，包括至少一种吲哚衍生物活性剂。该发明还提供了一种改进的方法，用于根除和控制哺乳动物体内肝吸虫寄生虫感染和寄生，包括向需要的哺乳动物体内给予本发明的组合物。