2,3,5,6-四氟-4-(三氟甲基)溴化苯甲基 | 76437-40-6

• 物质功能分类: 有机原料 - 烃类化合物及其衍生物 - 烃类卤化物
• 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: 2,3,5,6-四氟-4-(三氟甲基)溴化苯甲基
• 中文别名: 2,3,5,6-四氟-4-(三氟甲基)苄基溴；2,3,5,6-四氟-4-三氟甲基苄溴
• 英文名称: 1-bromomethyl-2,3,5,6-tetrafluoro-4-(trifluoromethyl)benzene
• 英文别名: 2,3,5,6-tetrafluoro-4-trifluoromethyl benzyl bromide；1-(Bromomethyl)-2,3,5,6-tetrafluoro-4-(trifluoromethyl)benzene
• CAS: 76437-40-6
• 化学式: C₈H₂BrF₇
• 分子量: 310.997
• InChiKey: WKPYRDRWTNJBQI-UHFFFAOYSA-N

物化性质

• 沸点：
  190.0±35.0 °C(Predicted)
• 密度：
  1.864 g/mL at 25 °C (lit.)
• 闪点：
  210 °F

计算性质

• 辛醇/水分配系数(LogP)：
  3.8
• 重原子数：
  16
• 可旋转键数：
  1
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.25
• 拓扑面积：
  0
• 氢给体数：
  0
• 氢受体数：
  7

安全信息

• 危险等级：
  8
• 危险品标志：
  Xi,C
• 危险类别码：
  R34
• 危险品运输编号：
  UN 3265 8
• 海关编码：
  2903999090
• 包装等级：
  III
• 安全说明：
  S26,S36/37/39,S45
• WGK Germany：
  3
• 危险标志：
  GHS05
• 危险性描述：
  H314
• 危险性防范说明：
  P280,P305 + P351 + P338,P310

SDS

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Section 1. IDENTIFICATION OF THE SUBSTANCE/MIXTURE
Product identifiers
Product name : 2,3,5,6-Tetrafluoro-4-(trifluoromethyl)benzyl bromide
CAS-No. : 76437-40-6
Relevant identified uses of the substance or mixture and uses advised against
Identified uses : Laboratory chemicals, Manufacture of substances

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Section 2. HAZARDS IDENTIFICATION
Classification of the substance or mixture
Classification according to Regulation (EC) No 1272/2008 [EU-GHS/CLP]
Skin corrosion (Category 1B)
Classification according to EU Directives 67/548/EEC or 1999/45/EC
Causes burns.
Label elements
Labelling according Regulation (EC) No 1272/2008 [CLP]
Pictogram
Signal word Danger
Hazard statement(s)
H314 Causes severe skin burns and eye damage.
Precautionary statement(s)
P280 Wear protective gloves/ protective clothing/ eye protection/ face
protection.
P305 + P351 + P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove
contact lenses, if present and easy to do. Continue rinsing.
P310 Immediately call a POISON CENTER or doctor/ physician.
Supplemental Hazard none
Statements
According to European Directive 67/548/EEC as amended.
Hazard symbol(s)
R-phrase(s)
R34 Causes burns.
S-phrase(s)
S26 In case of contact with eyes, rinse immediately with plenty of water and
seek medical advice.
S36/37/39 Wear suitable protective clothing, gloves and eye/face protection.
S45 In case of accident or if you feel unwell, seek medical advice immediately
(show the label where possible).
Other hazards
Lachrymator.

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Section 3. COMPOSITION/INFORMATION ON INGREDIENTS
Substances
Synonyms : 1-(Bromomethyl)-2,3,5,6-tetrafluoro-4-(trifluoromethyl)benzene
4-(Trifluoromethyl)-2,3,5,6-tetrafluorobenzyl bromide
Formula : C8H2BrF7
Molecular Weight : 310,99 g/mol
Component Concentration
2,3,5,6-Tetrafluoro-4-(trifluoromethyl)benzyl bromide
CAS-No. 76437-40-6 -

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Section 4. FIRST AID MEASURES
Description of first aid measures
General advice
Consult a physician. Show this safety data sheet to the doctor in attendance.
If inhaled
If breathed in, move person into fresh air. If not breathing, give artificial respiration. Consult a physician.
In case of skin contact
Take off contaminated clothing and shoes immediately. Wash off with soap and plenty of water. Consult a
physician.
In case of eye contact
Rinse thoroughly with plenty of water for at least 15 minutes and consult a physician.
If swallowed
Do NOT induce vomiting. Never give anything by mouth to an unconscious person. Rinse mouth with
water. Consult a physician.
Most important symptoms and effects, both acute and delayed
Material is extremely destructive to tissue of the mucous membranes and upper respiratory tract, eyes, and
skin., spasm, inflammation and edema of the larynx, spasm, inflammation and edema of the bronchi,
pneumonitis, pulmonary edema, burning sensation, Cough, wheezing, laryngitis, Shortness of breath,
Headache, Nausea
Indication of any immediate medical attention and special treatment needed
no data available

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Section 5. FIREFIGHTING MEASURES
Extinguishing media
Suitable extinguishing media
Use water spray, alcohol-resistant foam, dry chemical or carbon dioxide.
Special hazards arising from the substance or mixture
Carbon oxides, Hydrogen bromide gas, Hydrogen fluoride
Advice for firefighters
Wear self contained breathing apparatus for fire fighting if necessary.
Further information
no data available

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Section 6. ACCIDENTAL RELEASE MEASURES
Personal precautions, protective equipment and emergency procedures
Use personal protective equipment. Avoid breathing vapors, mist or gas. Ensure adequate ventilation.
Evacuate personnel to safe areas.
Environmental precautions
Do not let product enter drains.
Methods and materials for containment and cleaning up
Soak up with inert absorbent material and dispose of as hazardous waste. Keep in suitable, closed
containers for disposal.
Reference to other sections
For disposal see section 13.

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Section 7. HANDLING AND STORAGE
Precautions for safe handling
Avoid inhalation of vapour or mist.
Normal measures for preventive fire protection.
Conditions for safe storage, including any incompatibilities
Store in cool place. Keep container tightly closed in a dry and well-ventilated place. Containers which are
opened must be carefully resealed and kept upright to prevent leakage.
Moisture sensitive.
Specific end use(s)
no data available

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Section 8. EXPOSURE CONTROLS/PERSONAL PROTECTION
Control parameters
Components with workplace control parameters
Exposure controls
Appropriate engineering controls
Handle in accordance with good industrial hygiene and safety practice. Wash hands before breaks and
at the end of workday.
Personal protective equipment
Eye/face protection
Tightly fitting safety goggles. Faceshield (8-inch minimum). Use equipment for eye protection
tested and approved under appropriate government standards such as NIOSH (US) or EN
166(EU).
Skin protection
Handle with gloves. Gloves must be inspected prior to use. Use proper glove removal technique
(without touching glove's outer surface) to avoid skin contact with this product. Dispose of
contaminated gloves after use in accordance with applicable laws and good laboratory practices.
Wash and dry hands.
The selected protective gloves have to satisfy the specifications of EU Directive 89/686/EEC and
the standard EN 374 derived from it.
Body Protection
Complete suit protecting against chemicals, The type of protective equipment must be selected
according to the concentration and amount of the dangerous substance at the specific workplace.
Respiratory protection
Where risk assessment shows air-purifying respirators are appropriate use a full-face respirator
with multi-purpose combination (US) or type ABEK (EN 14387) respirator cartridges as a backup
to engineering controls. If the respirator is the sole means of protection, use a full-face supplied air
respirator. Use respirators and components tested and approved under appropriate government
standards such as NIOSH (US) or CEN (EU).

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Section 9. PHYSICAL AND CHEMICAL PROPERTIES
Information on basic physical and chemical properties
a) Appearance Form: clear, liquid
Colour: light yellow
b) Odour no data available
c) Odour Threshold no data available
d) pH no data available
e) Melting point/freezing no data available
point
f) Initial boiling point and no data available
boiling range
g) Flash point 99 °C - closed cup
h) Evaporation rate no data available
i) Flammability (solid, gas) no data available
j) Upper/lower no data available
flammability or
explosive limits
k) Vapour pressure 26,193 hPa at 20 °C
91,674 hPa at 55 °C
l) Vapour density no data available
m) Relative density 1,864 g/cm3 at 25 °C
n) Water solubility no data available
o) Partition coefficient: n- no data available
octanol/water
p) Auto-ignition no data available
temperature
q) Decomposition no data available
temperature
r) Viscosity no data available
s) Explosive properties no data available
t) Oxidizing properties no data available
Other safety information
no data available

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Section 10. STABILITY AND REACTIVITY
Reactivity
no data available
Chemical stability
no data available
Possibility of hazardous reactions
no data available
Conditions to avoid
Avoid moisture.
Incompatible materials
Strong oxidizing agentsStrong oxidizing agents
Hazardous decomposition products
Other decomposition products - no data available

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Section 11. TOXICOLOGICAL INFORMATION
Information on toxicological effects
Acute toxicity
no data available
Skin corrosion/irritation
no data available
Serious eye damage/eye irritation
no data available
Respiratory or skin sensitization
no data available
Germ cell mutagenicity
no data available
Carcinogenicity
IARC: No component of this product present at levels greater than or equal to 0.1% is identified as
probable, possible or confirmed human carcinogen by IARC.
Reproductive toxicity
no data available
Specific target organ toxicity - single exposure
no data available
Specific target organ toxicity - repeated exposure
no data available
Aspiration hazard
no data available
Potential health effects
Inhalation
May be harmful if inhaled. Material is extremely destructive to the tissue of
the mucous membranes and upper respiratory tract.
Ingestion May be harmful if swallowed. Causes burns.
Skin May be harmful if absorbed through skin. Causes skin burns.
Eyes
Causes eye burns.
Signs and Symptoms of Exposure
Material is extremely destructive to tissue of the mucous membranes and upper respiratory tract, eyes, and
skin., spasm, inflammation and edema of the larynx, spasm, inflammation and edema of the bronchi,
pneumonitis, pulmonary edema, burning sensation, Cough, wheezing, laryngitis, Shortness of breath,
Headache, Nausea
Additional Information
RTECS: Not available

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Section 12. ECOLOGICAL INFORMATION
Toxicity
no data available
Persistence and degradability
no data available
Bioaccumulative potential
no data available
Mobility in soil
no data available
Results of PBT and vPvB assessment
no data available
Other adverse effects
no data available

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Section 13. DISPOSAL CONSIDERATIONS
Waste treatment methods
Product
Offer surplus and non-recyclable solutions to a licensed disposal company. Contact a licensed
professional waste disposal service to dispose of this material.
Contaminated packaging
Dispose of as unused product.

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Section 14. TRANSPORT INFORMATION
UN number
ADR/RID: 3265 IMDG: 3265 IATA: 3265
UN proper shipping name
ADR/RID: CORROSIVE LIQUID, ACIDIC, ORGANIC, N.O.S. (2,3,5,6-Tetrafluoro-4-
(trifluoromethyl)benzyl bromide)
IMDG: CORROSIVE LIQUID, ACIDIC, ORGANIC, N.O.S. (2,3,5,6-Tetrafluoro-4-
(trifluoromethyl)benzyl bromide)
IATA: Corrosive liquid, acidic, organic, n.o.s. (2,3,5,6-Tetrafluoro-4-(trifluoromethyl)benzyl bromide)
Transport hazard class(es)
ADR/RID: 8 IMDG: 8 IATA: 8
Packaging group
ADR/RID: II IMDG: II IATA: II
Environmental hazards
ADR/RID: no IMDG Marine Pollutant: no IATA: no
Special precautions for user
no data available

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Section 15. REGULATORY INFORMATION
This safety datasheet complies with the requirements of Regulation (EC) No. 1907/2006.
Safety, health and environmental regulations/legislation specific for the substance or mixture
no data available
Chemical Safety Assessment
no data available

---

Section 16. OTHER INFORMATION
Further information
Copyright 2012 Co. LLC. License granted to make unlimited paper copies for internal use
only.
The above information is believed to be correct but does not purport to be all inclusive and shall be
used only as a guide. The information in this document is based on the present state of our knowledge
and is applicable to the product with regard to appropriate safety precautions. It does not represent any
guarantee of the properties of the product. Corporation and its Affiliates shall not be held
liable for any damage resulting from handling or from contact with the above product. See
and/or the reverse side of invoice or packing slip for additional terms and conditions of sale.

反应信息

• 作为反应物：
  描述：

  5-氨基水杨酸 、 2,3,5,6-四氟-4-(三氟甲基)溴化苯甲基 在 三乙胺 作用下， 反应 2.0h， 以64%的产率得到2-hydroxy-5-(2,3,5,6-tetrafluoro-4-trifluoromethylbenzylamino)benzoic acid
  参考文献：
  名称：

  Concurrent Administration of Neu2000 and Lithium Produces Marked Improvement of Motor Neuron Survival, Motor Function, and Mortality in a Mouse Model of Amyotrophic Lateral Sclerosis

  摘要：

  Fas通路和氧化应激介导中风中的神经元死亡，并可能促进神经退行性疾病。我们检验了这两个因素协同导致肌萎缩侧索硬化症（ALS）中脊髓运动神经元退化的假设。在症状出现之前，10周大的ALS小鼠的运动神经元中反应性氧种水平与野生型小鼠相比有所增加。促凋亡蛋白Fas、Fas相关死亡结构域、胱蛋白酶8和胱蛋白酶3的水平也有所升高。口服给药2-羟基-5-(2,3,5,6-四氟-4-(三氟甲基)苄氨基)苯甲酸（Neu2000），一种强效抗氧化剂，阻止了反应性氧种的增加，但仅稍微减少了促凋亡蛋白的活化。给药碳酸锂（Li+），一种防止凋亡的情绪稳定剂，阻止了凋亡机制，但并未防止氧化应激。单独使用Neu2000或Li+显著延长了生存时间和运动功能，两者联合使用则有增强的效果。这些发现提供了证据，表明联合针对氧化应激和Fas介导的凋亡可以防止ALS中的神经元丧失和运动功能障碍。

  DOI：

  10.1124/mol.106.030676
• 作为产物：
  描述：

  2,3,5,6-tetrafluoro-4-(methoxycarbonyl)benzoic acid 在 亚磷酸三苯酯 、 lithium aluminium tetrahydride 、 氢氟酸 作用下， 以 2-甲基四氢呋喃 、 氯仿 为溶剂， 反应 53.17h， 生成 2,3,5,6-四氟-4-(三氟甲基)溴化苯甲基
  参考文献：
  名称：

  1-溴代甲基-2,3,5,6-四氟-4-(三氟甲基)苯 的制备方法

  摘要：

  本发明公开了一种1‑溴代甲基‑2,3,5,6‑四氟‑4‑(三氟甲基)苯的制备新方法，它是以化合物2,3,5,6‑四氟‑对苯二甲酸为原料，先通过烷基化得到2,3,5,6‑四氟‑对苯二甲酸双酯，再进行单水解，然后氟代甲酸成三氟甲基得到2,3,5,6‑四氟‑4‑三氟甲基苯甲酸酯，还原成醇后经溴代得到目标化合物。该方法的反应原料易得，价格便宜，反应副产物少，产品易于纯化、收率高，适合工业化大生产，从而为新药2‑羟基‑5‑(2,3,5,6‑四氟‑4‑三氟甲基苄氨基)苯甲酸的关键中间体提供了可靠保障。

  公开号：

  CN110117217B

文献信息

• 2-羟基-5-(2,3,5,6-四氟-4-三氟甲基苄氨 基)苯甲酸及其制备方法
  申请人：浙江普洛家园药业有限公司

  公开号：CN108164431B

  公开（公告）日：2021-10-08

  本发明提供了高纯度的2‑羟基‑5‑(2,3,5,6‑四氟‑4‑三氟甲基苄氨基)苯甲酸及其制备方法。按外标法以峰面积计，本发明所述的高纯度的2‑羟基‑5‑(2,3,5,6‑四氟‑4‑三氟甲基苄氨基)苯甲酸的含量不少于98.5％，总的杂质含量不超过1.5％，杂质2,3,5,6‑四氟‑4‑三氟甲基苯甲酸含量不超过1.0％。
• [EN] GLUCOCORTICOID RECEPTOR MODULATOR COMPOUNDS AND METHODS- UTILITY<br/>[FR] COMPOSES MODULATEURS DE RECEPTEURS DE GLUCOCORTICOIDE ET PROCEDES
  申请人：LIGAND PHARM INC

  公开号：WO2005082909A1

  公开（公告）日：2005-09-09

  Provided herein are compounds of Formula (I) and pharmaceutically acceptable derivatives thereof. Certain of such compounds are selective glucocorticoid receptor modulators and/or selective glucocorticoid binding agents. Also provided are methods of making and using such compounds, including, but not limited to, using such compounds for treating various conditions.

  本文提供了式（I）的化合物及其药用可接受的衍生物。其中某些化合物是选择性糖皮质激素受体调节剂和/或选择性糖皮质激素结合剂。还提供了制备和使用这些化合物的方法，包括但不限于使用这些化合物治疗各种疾病。
• Asymmetric Alkylation of Anthrones, Enantioselective Total Synthesis of (−)- and (+)-Viridicatumtoxins B and Analogues Thereof: Absolute Configuration and Potent Antibacterial Agents
  作者：K. C. Nicolaou、Guodu Liu、Kathryn Beabout、Megan D. McCurry、Yousif Shamoo

  DOI：10.1021/jacs.6b12654

  日期：2017.3.15

  this naturally occurring antibiotic. While the developed asymmetric synthesis of C10 substituted anthrones is anticipated to find wider applications in organic synthesis, its immediate application to the construction of a variety of designed enantiopure analogues of viridicatumtoxin B led to the discovery of highly potent, yet simpler analogues of the molecule. These studies are expected to facilitate

  描述了使用奎尼丁或奎宁衍生的催化剂相转移催化蒽酮与环状烯丙基溴的不对称烷基化。利用温和的碱性条件和低至 0.5 mol % 的催化剂负载量，并实现高达 > 99:1 dr 的选择性，这种不对称反应成功地应用于对映选择性地产生 (-)- 和 (+)- 绿藻毒素 B，从而允许分配这种天然抗生素的绝对构型。虽然开发的 C10 取代蒽酮的不对称合成有望在有机合成中找到更广泛的应用，但其直接应用于构建各种设计的 viridicatumtoxin B 的对映体纯类似物，导致发现了高效但更简单的分子类似物。
• 3,4-Dihydroisoquinolinium Salt Derivatives
  申请人：Kim Jungho

  公开号：US20090221829A1

  公开（公告）日：2009-09-03

  The present invention relates to 3,4-dihydroisoquinolinium salt derivatives. More specifically, the present invention relates to 3,4-dihydroisoquinolinium salt derivatives of the following chemical formula (I).

  本发明涉及3,4-二氢异喹啉盐衍生物。更具体地，本发明涉及以下化学式(I)的3,4-二氢异喹啉盐衍生物。
• Small Molecule Compound for Enhancing Plant Stress Resistance
  申请人：SHANGHAI INSTITUTES FOR BIOLOGICAL SCIENCES, CHINESE ACADEMY OF SCIENCES

  公开号：US20180360039A1

  公开（公告）日：2018-12-20

  Disclosed are a small molecule compound for enhancing plant stress resistance, a preparation method therefor, and application thereof. Specifically, disclosed are compounds as shown in formula I, salts thereof, optical isomers thereof, racemes thereof, solvates thereof, or precursors thereof. Moreover, the compound of the present invention is a substitute of ABA, can significantly improve the plant stress resistance, and thus has an extremely wide application prospect.

  本文公开了一种用于增强植物抗逆性的小分子化合物，其制备方法以及应用。具体公开了如公式I所示的化合物，其盐，光学异构体，外消旋体，溶剂合物或前体。此外，本发明的化合物是ABA的替代物，可以显著提高植物的抗逆性，因此具有极其广泛的应用前景。