2-溴-5-三氟甲氧基苯胺 | 887267-47-2

• 物质功能分类: 化学试剂 - 有机试剂 - 芳烃
• 分子结构分类: 有机化合物 - 苯类化合物 - 苯酚醚
• 中文名称: 2-溴-5-三氟甲氧基苯胺
• 中文别名: 2-溴-5-(三氟甲氧基)苯胺；2-溴-5-(三氟甲基)苯胺；2-氨基-1-溴-4-(三氟甲氧基)苯；3-氨基-4-溴-α,α,α-三氟苯甲醚；2 -溴- 5 -三氟甲氧基苯胺；3-氨基-4-溴三氟甲氧基苯
• 英文名称: 2-bromo-5-(trifluoromethoxy)aniline
• 英文别名: 2-bromo-5-(trifluoromethoxy)benzenamine
• CAS: 887267-47-2
• 化学式: C₇H₅BrF₃NO
• 分子量: 256.022
• InChiKey: MMRYEBVMIOYMIF-UHFFFAOYSA-N

物化性质

• 沸点：
  234.7±35.0 °C(Predicted)
• 密度：
  1.71

计算性质

• 辛醇/水分配系数(LogP)：
  3.1
• 重原子数：
  13
• 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：
  35.2
• 氢给体数：
  1
• 氢受体数：
  5

安全信息

• 海关编码：
  2922299090
• 危险性防范说明：
  P261,P280,P305+P351+P338
• 危险性描述：
  H302+H312+H332,H315,H319
• 储存条件：
  室温

SDS

Revision number: 1
2-Bromo-5-(trifluoromethoxy)aniline
SAFETY DATA SHEET

---

Section 1. BASE INFORMATION
2-Bromo-5-(trifluoromethoxy)aniline
Product name:

1
Revision number:

---

Section 2. HAZARDS IDENTIFICATION
Classification of the GHS
Not classified
PHYSICAL HAZARDS
HEALTH HAZARDS
Category 4
Acute toxicity (Oral)
Category 4
Acute toxicity (Dermal)
Category 4
Acute toxicity (Inhalation)
Category 2
Skin corrosion/irritation
Category 2A
Serious eye damage/eye irritation
Not classified
ENVIRONMENTAL HAZARDS
GHS label elements
Pictograms or hazard symbols
Warning
Signal word
Harmful by inhalation, in contact with skin and if swallowed
Hazard statement
Causes skin irritation
Causes serious eye irritation
Precautionary statements
Avoid breathing.
[Prevention]
Use only outdoors or in a well-ventilated area.
Do not eat, drink or smoke when using this product.
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. Call a POISON CENTER or doctor/physician if you feel unwell.
IF SWALLOWED: Call a POISON CENTER or doctor/physician if you feel unwell.
Rinse mouth.
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.
Wash contaminated clothing before reuse.
Call a POISON CENTER or doctor/physician if you feel unwell.
Dispose of contents/container through a waste management company authorized by
[Disposal]
the local government
2-Bromo-5-(trifluoromethoxy)aniline

---

Section 3. COMPOSITION/INFORMATION ON INGREDIENTS
Substance
Substance/mixture:
2-Bromo-5-(trifluoromethoxy)aniline
Component(s):
>98.0%(GC)
Percent:
887267-47-2
CAS Number:
2-Amino-1-bromo-4-(trifluoromethoxy)benzene , 3-Amino-4-bromo-α,α,α-
Synonyms:
trifluoroanisole
C7H5BrF3NO
Chemical Formula:

---

Section 4. FIRST AID MEASURES
Remove victim to fresh air and keep at rest in a position comfortable for breathing.
Inhalation:
Call a POISON CENTER or doctor/physician if you feel unwell.
Remove/Take off immediately all contaminated clothing. Gently wash with plenty of
Skin contact:
soap and water. If skin irritation or rash occurs: Get medical advice/attention.
Rinse cautiously with water for several minutes. Remove contact lenses, if present
Eye contact:
and easy to do. Continue rinsing. If eye irritation persists: Get medical
advice/attention.
Call a POISON CENTER or doctor/physician if you feel unwell. Rinse mouth.
Ingestion:
A rescuer should wear personal protective equipment, such as rubber gloves and air-
Protection of first-aiders:
tight goggles.

---

Section 5. FIRE-FIGHTING MEASURES
Dry chemical, foam, water spray, carbon dioxide.
Suitable extinguishing
media:
Extinguishing media not to Solid streams of water
be used:
Take care as it may decompose upon combustion or in high temperatures to
Specific hazards:
generate poisonous fume.
Fire-extinguishing work is done from the windward and the suitable fire-extinguishing
Specific methods:
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:

---

Section 6. ACCIDENTAL RELEASE MEASURES
Use personal protective equipment. Keep people away from and upwind of spill/leak.
Personal precautions,
protective equipment and Ensure adequate ventilation. Entry to non-involved personnel should be controlled
emergency procedures: 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.

---

Section 7. HANDLING AND STORAGE
Handling
Handling is performed in a well ventilated place. Wear suitable protective equipment.
Technical measures:
Prevent generation of vapor or mist. Wash hands and face thoroughly after handling.
Use a ventilation, local exhaust if vapor or aerosol will be generated.
Advice on safe handling: Avoid contact with skin, eyes and clothing.
Storage
Keep container tightly closed. Store in a cool and dark place.
Storage conditions:
Store away from incompatible materials such as oxidizing agents.
Law is followed.
Packaging material:
2-Bromo-5-(trifluoromethoxy)aniline

---

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

---

Section 9. PHYSICAL AND CHEMICAL PROPERTIES
Liquid
Physical state (20°C):
clear
Form:
Pale yellow - Yellow
Color:
No data available
Odor:
pH: No data available
Melting point/freezing point:No data available
No data available
Boiling Point/Range:
No data available
Flash Point:
Explosive limits
No data available
Lower:
No data available
Upper:
1.71
Density:
No data available
Solubility:

---

Section 10. STABILITY AND REACTIVITY
Stable under proper conditions.
Stability:
No special reactivity has been reported.
Reactivity:
Incompartible materials: oxidizing agents
Hazardous Decomposition Carbon monoxide, Carbon dioxide, Nitrogen oxides (NOx), Hydrogen fluoride,
Hydrogen bromide
Products:

---

Section 11. TOXICOLOGICAL INFORMATION
No data available
Acute Toxicity:
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:

---

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):
Mobillity in soil
No data available
log Pow:
No data available
Soil adsorption (Koc):
No data available
Henry's Law
constant(PaM3/mol):
2-Bromo-5-(trifluoromethoxy)aniline

---

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.

---

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

---

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

---

SECTION 16 - ADDITIONAL INFORMATION
N/A

制备方法与用途

简介

2-溴-5-三氟甲氧基苯胺是一种有机中间体，可通过溴代反应获得。

用途

2-溴-5-三氟甲氧基苯胺属于胺类化合物，有文献报道其可用于制备Nav1.8抑制剂。

反应信息

• 作为反应物：
  描述：

  2-溴-5-三氟甲氧基苯胺 在 盐酸 、 四(三苯基膦)钯 、 sodium carbonate 、 sodium nitrite 作用下， 以 1,4-二氧六环 、 水 、 乙腈 为溶剂， 反应 1.0h， 生成
  参考文献：
  名称：

  Pd（0）催化的分子间脱芳香化[3 + 2]苯酚基联芳基和丙二烯的螺环化

  摘要：

  在钯催化下，易于获得的苯酚衍生的联芳基与丙二烯反应，从而提供了多种高度有价值的螺环[环己烷-1,1'-茚] -2,5-二烯-4-酮。这一新的催化过程涉及苯酚的区域选择性烯丙基脱芳香化的关键步骤，通过克服了不希望的β-氢化物消除，有效地通过了[3 + 2]螺环化途径。初步的不对称研究表明，使用市售的PHOX配体可以实现高对映选择性。此外，该方法的潜在应用通过多次进一步的转换得到了例证。

  DOI：

  10.1021/acs.orglett.8b00014
• 作为产物：
  描述：

  3-三氟甲氧基苯胺 在 N-溴代丁二酰亚胺(NBS) 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 反应 12.67h， 生成 2-溴-5-三氟甲氧基苯胺
  参考文献：
  名称：

  WO2009/3077

  摘要：

  公开号：

文献信息

• Discovery of a Potent Botulinum Neurotoxin A Inhibitor <scp>ZM299</scp> with Effective Protections in Botulism Mice
  作者：Jianxin Wang、Yuelin Wu、Deyan Luo、Chunlin Zhuang、Nianzhi Ning、Yanming Zhang、Zhili He、Jie Gao、Zhanying Hong、Xiguo Xv、Wannian Zhang、Tao Li、Zhenyuan Miao、Hui Wang

  DOI：10.1002/cjoc.202100681

  日期：2022.2

  Botulinum neurotoxins serotype A (BoNT/A) is the deadliest toxins known to humans and the "Category A" agent for bioterrorism. Over the past 20 years, significant efforts have been put forth to develop effective inhibitors of BoNT/A. Unfortunately, few identified inhibitors possess noteworthy efficacy against BoNT/A in vivo. Here, we performed a high-throughput virtual screening based on the structure-based

  肉毒杆菌神经毒素血清型 A (BoNT/A) 是人类已知的最致命的毒素，也是生物恐怖主义的“A 类”毒剂。在过去的 20 年里，人们付出了巨大的努力来开发 BoNT/A 的有效抑制剂。不幸的是，很少有已鉴定的抑制剂在体内对 BoNT/A 具有显着功效。在这里，我们基于基于结构的对接模拟进行了高通量虚拟筛选，发现了一种新型强效支架 2-硫烟酸盐，可抑制 BoNT/A 轻链 (LC)。然后，我们合成并优化了一系列新型 2-硫烟酸衍生物，并在体外和体内综合评估了它们对 BoNT/A的活性. 优化的化合物 ZM299 在原代神经元中有效表现出抗 BoNT/A 活性，并在体内对 BoNT/A 显示出显着的治疗效果，在致死剂量的 BoNT/一次曝光。这些发现表明，2-硫代亚硝酸盐是一种有前景的支架，可用于生产更有效的抗 BoNT/A 类似物，而化合物 ZM299 作为治疗肉毒杆菌中毒的候选药物值得进一步临床前评估。
• [EN] 2,3-DIHYDROQUINAZOLIN COMPOUNDS AS NAV1.8 INHIBITORS<br/>[FR] COMPOSÉS 2,3-DIHYDROQUINAZOLINE EN TANT QU'INHIBITEURS DE NAV1.8
  申请人：GLAXOSMITHKLINE IP DEV LTD

  公开号：WO2020261114A1

  公开（公告）日：2020-12-30

  The present invention relates to Nav1.8 Inhibitor 2,3-dihydroquinazolin compounds of Formula (X); wherein Y', X', B', R1', R2', R3', R5', R6', R7', and z1 are as defined herein; or pharmaceutically acceptable salts or tautomer forms thereof, corresponding pharmaceutical compositions or formulations, methods or processes of compound preparation, methods, compounds for use in, uses for and/or combination therapies for treating pain and/or pain-related or associated disease(s), disorder(s) or condition(s), respectively.

  本发明涉及Nav1.8抑制剂2,3-二氢喹唑啉化合物，其化学公式为(X)；其中Y'、X'、B'、R1'、R2'、R3'、R5'、R6'、R7'和z1如本文所述定义；或其药用可接受的盐或互变异构体形式，相应的药物组合物或制剂，化合物制备的方法或过程，方法，化合物用于，用于治疗疼痛和/或与疼痛相关的或相关的疾病、失调或状况的使用和/或联合治疗方法。
• MERCAPTONICOTINIC ACID COMPOUND AND PREPARATION METHOD AND USE THEREOF
  申请人：INSTITUTE OF MICROBIOLOGY AND EPIDEMIOLOGY, ACADEMY OF MILITARY MEDICAL SCIENCES, PR CHINA

  公开号：US20160083347A1

  公开（公告）日：2016-03-24

  The present invention discloses a class of mercaptonicotinic acid compound and preparation method and use thereof; the general structural formula of the compound is as shown in Formula I. Experiment demonstrates that the mercaptonicotinic acid compound could inhibit activity of botulinum toxin endopeptidase and tetanus toxin endopeptidase in vitro, which has a significant protective effect on botulinum toxin poisoning in mice, and can be used for preparing medicine intended to prevent and/or treat botulism, as well as to prevent botulinum toxin exposure and tetanus.

  本发明公开了一类巯基烟酸化合物及其制备方法和用途；该化合物的通用结构式如公式I所示。实验证明，巯基烟酸化合物能够在体外抑制肉毒杆菌毒素内肽酶和破伤风毒素内肽酶的活性，对小鼠肉毒杆菌毒素中毒具有显著的保护作用，并且可用于制备旨在预防和/或治疗肉毒症的药物，以及预防肉毒杆菌毒素暴露和破伤风。
• 芳基酮酰胺类化合物及其制备方法和用途
  申请人：中国科学院上海药物研究所

  公开号：CN111825605B

  公开（公告）日：2023-03-31

  本发明公开了一种芳基酮酰胺类化合物或其药学上可接受的盐及其制备方法和用途，该类化合物具有通式I所示的结构，式中，各取代基的定义如说明书和权利要求书中所述。本发明的化合物能同时抑制多种激酶活性，尤其是KDR。并且进一步的细胞水平检测发现本发明化合物对VEGF诱导的人脐静脉内皮细胞HUVEC增殖具有显著的抑制作用,是在酶水平、细胞水平均有很好活性的小分子VEGFR‑2抑制剂。这表明本发明的化合物可开发成预防和/或治疗肿瘤或癌症的药物。
• [EN] INHIBITORS OF JUN N-TERMINAL KINASE<br/>[FR] INHIBITEURS DE L'ENZYME JUN N-TERMINAL KINASE
  申请人：ELAN PHARM INC

  公开号：WO2010091310A1

  公开（公告）日：2010-08-12

  The present disclosure provides inhibitors of c-Jun N-terminal kinases (JNK) having a structure according to the following formula (I): or a salt or solvate thereof, wherein ring A, Ca, Cb, Z, R5, W and Cy are defined herein. The disclosure further provides pharmaceutical compositions including the compounds of the present disclosure and methods of making and using the compounds and compositions of the present disclosure, e.g., in the treatment and prevention of various disorders, such as Alzheimer's disease.

  本公开提供了具有以下结构的c-Jun N-末端激酶（JNK）抑制剂（I）的结构，或其盐或溶剂化物，其中环A，Ca，Cb，Z，R5，W和Cy在此处定义。本公开还提供了包括本公开化合物的药物组合物，以及制备和使用本公开化合物和组合物的方法，例如在治疗和预防各种疾病，如阿尔茨海默病。