3-氯-4,5-二氨基三氟甲苯 | 132915-80-1

• 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: 3-氯-4,5-二氨基三氟甲苯
• 中文别名: 3-氯-5-三氟甲基邻苯二胺；3-氯-5-三氟甲基-1,2-苯二胺
• 英文名称: 3-chloro-5-(trifluoromethyl)benzene-1,2-diamine
• CAS: 132915-80-1
• 化学式: C₇H₆ClF₃N₂
• mdl: MFCD00042198
• 分子量: 210.586
• InChiKey: NVNLHLRVSHJKBN-UHFFFAOYSA-N

物化性质

• 熔点：
  42-43 °C
• 沸点：
  260.8±40.0 °C(Predicted)
• 密度：
  1.510±0.06 g/cm3(Predicted)
• 稳定性/保质期：
  如果按照规格使用和储存，则不会分解，也不存在已知的危险反应。请避免接触氧化物。

计算性质

• 辛醇/水分配系数(LogP)：
  2.1
• 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：
  52
• 氢给体数：
  2
• 氢受体数：
  5

安全信息

• 危险等级：
  6.1
• 危险品标志：
  Xn,Xi
• 安全说明：
  S26,S36/37/39
• 危险类别码：
  R36/37/38
• 海关编码：
  2921590090
• 包装等级：
  III
• 危险类别：
  6.1
• 危险品运输编号：
  2811
• 储存条件：
  请将贮藏器密封保存，并存放在阴凉、干燥处。同时，确保工作环境有良好的通风或排气设施。

SDS

Name:	3-Chloro-4 5-diaminobenzotrifluoride Material Safety Data Sheet
Synonym:	None Known
CAS:	132915-80-1

Section 1 - Chemical Product MSDS Name:3-Chloro-4 5-diaminobenzotrifluoride Material Safety Data Sheet
Synonym:None Known

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Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
132915-80-1	3-Chloro-4,5-diaminobenzotrifluoride	97	unlisted

Hazard Symbols: XN
Risk Phrases: 20/21/22 36/37/38

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Section 3 - HAZARDS IDENTIFICATION
EMERGENCY OVERVIEW
Harmful by inhalation, in contact with skin and if swallowed.
Irritating to eyes, respiratory system and skin.
Potential Health Effects
Eye:
Causes eye irritation. May cause chemical conjunctivitis.
Skin:
Causes skin irritation. Harmful if absorbed through the skin.
Ingestion:
Harmful if swallowed. May cause gastrointestinal irritation with nausea, vomiting and diarrhea.
Inhalation:
Harmful if inhaled. Causes respiratory tract irritation. Can produce delayed pulmonary edema.
Chronic:
Effects may be delayed.

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Section 4 - FIRST AID MEASURES
Eyes: Immediately 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. Wash clothing before reuse.
Ingestion:
Never give anything by mouth to an unconscious person. Get medical aid. Do NOT induce vomiting. If conscious and alert, rinse mouth and drink 2-4 cupfuls of milk or water. 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. Do NOT use mouth-to-mouth resuscitation.
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. During a fire, irritating and highly toxic gases may be generated by thermal decomposition or combustion.
Extinguishing Media:
Use carbon dioxide, dry chemical, or water fog.

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Section 6 - ACCIDENTAL RELEASE MEASURES
General Information: Use proper personal protective equipment as indicated in Section 8.
Spills/Leaks:
Clean up spills immediately, observing precautions in the Protective Equipment section. Avoid generating dusty conditions. Provide ventilation. Vacuum or sweep up material and place into a suitable, dry disposal container.

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Section 7 - HANDLING and STORAGE
Handling:
Minimize dust generation and accumulation. Avoid breathing dust, vapor, mist, or gas. Avoid contact with eyes, skin, and clothing.
Keep container tightly closed. Avoid ingestion and inhalation. Use with adequate ventilation. Wash clothing before reuse.
Storage:
Store in a cool, dry place. Store in a tightly closed container.

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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# 132915-80-1: Personal Protective Equipment Eyes: Wear chemical splash goggles.
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: Solid
Color: off-white to brown
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 38-40 deg C
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: C7H6ClF3N2
Molecular Weight: 210.5036

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Section 10 - STABILITY AND REACTIVITY
Chemical Stability:
Not currently available.
Conditions to Avoid:
Dust generation.
Incompatibilities with Other Materials:
Oxidizing agents.
Hazardous Decomposition Products:
Hydrogen chloride, carbon monoxide, carbon dioxide, hydrogen fluoride gas.
Hazardous Polymerization: Has not been reported

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Section 11 - TOXICOLOGICAL INFORMATION
RTECS#:
CAS# 132915-80-1 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
3-Chloro-4,5-diaminobenzotrifluoride - 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: XN
Risk Phrases:
R 20/21/22 Harmful by inhalation, in contact with
skin and if swallowed.
R 36/37/38 Irritating to eyes, respiratory system
and skin.
Safety Phrases:
S 26 In case of contact with eyes, rinse immediately
with plenty of water and seek medical advice.
S 36/37/39 Wear suitable protective clothing, gloves
and eye/face protection.
WGK (Water Danger/Protection)
CAS# 132915-80-1: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 132915-80-1 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 132915-80-1 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：

  3-氯-4,5-二氨基三氟甲苯 在 盐酸羟胺 作用下， 以 正丁醇 为溶剂， 生成 5-chloro-7-trifluoromethyl-3-(hydroxyimino)-1,4-dihydroquinoxalin-2-one
  参考文献：
  名称：

  Glycine receptor antagonist pharmacophore

  摘要：

  通过向需要此类治疗的动物投药，揭示了治疗或预防与中风、缺血、中枢神经系统创伤、低血糖和手术相关的神经元丢失的方法，以及治疗包括阿尔茨海默病、肌萎缩侧索硬化症、亨廷顿病和唐氏综合症在内的神经退行性疾病，治疗或预防兴奋性氨基酸过度活跃的不良后果，以及治疗焦虑、慢性疼痛、惊厥和诱导麻醉的方法是通过给予具有高结合到甘氨酸受体的化合物。

  公开号：

  US05597922A1
• 作为产物：
  描述：

  3-氯-4-氟-5-硝基三氟甲苯 在 palladium on activated charcoal ammonium hydroxide 作用下， 以 乙醇 、 环己烯 为溶剂， 反应 1.7h， 生成 3-氯-4,5-二氨基三氟甲苯
  参考文献：
  名称：

  o-Nitroaniline Derivatives - 13 reactions of N-(o-nitroaryl)sarcosine esters with bases

  摘要：

  The title reactions give 1-hydroxy-4-methylquinoxaline-2,3-diones (4) together with a variety of mono- and bi-cyclic by-products All of these may result from a common intermediate, viz. a 1-hydroxy-4-methyl-3,4-dihydro-1H-2,1,4-benzoxadiazine-3-carboxylate ester (18).

  DOI：

  10.1016/s0040-4020(01)80466-x

文献信息

• [EN] BENZIMIDAZOLE DERIVATIVES AND THEIR USE AS VANILLOID RECEPTOR LIGANDS<br/>[FR] DERIVES DE BENZIMIDAZOLES ET UTILISATION DE CEUX-CI EN TANT QUE LIGANDS DU RECEPTEUR VANILLOIDE
  申请人：AMGEN INC

  公开号：WO2004035549A1

  公开（公告）日：2004-04-29

  Compounds of formula (I) are useful in the treatment of vanilloid-receptor-meditated diseases, such as inflammatory or neuropathic pain and diseases involving sensory nerve function such as asthma, rheumatoid arthritis, osteoarthritis, inflammatory bowel disorders, urinary incontinence, migraine and psoriasis.

  式（I）的化合物在治疗辣椒素受体介导的疾病方面很有用，如炎症性或神经病痛以及涉及感觉神经功能的疾病，如哮喘、类风湿性关节炎、骨关节炎、炎症性肠道疾病、尿失禁、偏头痛和牛皮癣。
• Synthesis of Structurally Diverse Benzotriazoles via Rapid Diazotization and Intramolecular Cyclization of 1,2‐Aryldiamines
  作者：Réka J. Faggyas、Nikki L. Sloan、Ned Buijs、Andrew Sutherland

  DOI：10.1002/ejoc.201900463

  日期：2019.9

  mild conditions, using a polymer‐supported nitrite reagent and p‐tosic acid. The functional group tolerance of this approach was further demonstrated with effective activation and cyclization of N‐alkyl, ‐aryl, and ‐acyl ortho‐aminoanilines leading to the synthesis of N1‐substituted benzotriazoles. The synthetic utility of this one‐pot heterocyclization process was exemplified with the preparation of a

  已经开发了一种操作简单的方法，通过使用聚合物负载的亚硝酸盐试剂和对甲苯磺酸在温和条件下通过重氮化和分子内环化多种 1,2-芳基二胺来制备 N-未取代的苯并三唑。通过有效活化和环化 N-烷基、-芳基和-酰基邻-氨基苯胺，合成 N1 取代的苯并三唑，进一步证明了该方法的官能团耐受性。这种单锅杂环化过程的合成效用可以通过制备许多具有生物学和医学意义的苯并三唑支架来举例说明，包括一种 α-氨基酸类似物。
• Glycine receptor antagonists and the use thereof
  申请人：The State of Oregon, acting by and through The Oregon State Board of

  公开号：US05514680A1

  公开（公告）日：1996-05-07

  Methods of treating or preventing neuronal loss associated with stroke, ischemia, CNS trauma, hypoglycemia and surgery, as well as treating neurodegenerative diseases including Alzheimer's disease, amyotrophic lateral sclerosis, Huntington's disease and Down's syndrome, treating or preventing the adverse consequences of the hyperactivity of the excitatory amino acids, as well as treating anxiety, chronic pain, convulsions, inducing anesthesia and treating psychosis are disclosed by administering to an animal in need of such treatment a compound having high affinity for the glycine binding site, lacking PCP side effects and which crosses the blood brain barrier of the animal. Also disclosed are novel 1,4-dihydroquinoxaline-2,3-diones, and pharmaceutical compositions thereof. Also disclosed are highly soluble ammonium salts of 1,4-dihydroquinoxaline-2,3-diones.

  治疗或预防与中风、缺血、中枢神经系统创伤、低血糖和手术相关的神经元损失的方法，以及治疗包括阿尔茨海默病、肌萎缩侧索硬化、亨廷顿病和唐氏综合症在内的神经退行性疾病，治疗或预防兴奋性氨基酸过度活跃的副作用，以及治疗焦虑、慢性疼痛、癫痫、诱导麻醉和治疗精神病的方法，通过向需要此类治疗的动物施用一种对甘氨酸结合位点具有高亲和力、无PCP副作用且能穿过动物血脑屏障的化合物来进行披露。还披露了新型的1,4-二氢喹诺酮-2,3-二酮，及其药物组合物。还披露了1,4-二氢喹诺酮-2,3-二酮的高度可溶性铵盐。
• 2-Aminopyrimidine Derivatives as New Selective Fibroblast Growth Factor Receptor 4 (FGFR4) Inhibitors
  作者：Cheng Mo、Zhang Zhang、Christopher P. Guise、Xueqiang Li、Jinfeng Luo、Zhengchao Tu、Yong Xu、Adam V. Patterson、Jeff B. Smaill、Xiaomei Ren、Xiaoyun Lu、Ke Ding

  DOI：10.1021/acsmedchemlett.7b00091

  日期：2017.5.11

  A series of 2-aminopyrimidine derivatives were designed and synthesized as highly selective FGFR4 inhibitors. One of the most promising compounds 2n tightly bound FGFR4 with a Kd value of 3.3 nM and potently inhibited its enzymatic activity with an IC50 value of 2.6 nM, but completely spared FGFR1/2/3. The compound selectively suppressed proliferation of breast cancer cells harboring dysregulated FGFR4

  设计并合成了一系列2-氨基嘧啶衍生物，作为高选择性FGFR4抑制剂。最有希望的化合物2n紧密结合FGFR4，其Kd值为3.3 nM，并以2.6 nM的IC50值有效抑制其酶促活性，但完全避免了FGFR1 / 2/3。该化合物选择性抑制带有FGFR4信号传导失调的乳腺癌细胞的增殖，IC50值为0.38μM。此外，2n在针对468个激酶的全基因组筛选中显示出非凡的靶标特异性，在1.0μM时S（35）和S（10）的选择性得分分别为0.01和0.007。
• Novel c-Jun N-Terminal Kinase (JNK) Inhibitors with an 11H-Indeno[1,2-b]quinoxalin-11-one Scaffold
  作者：Serhii A. Liakhov、Igor A. Schepetkin、Olexander S. Karpenko、Hanna I. Duma、Nadiia M. Haidarzhy、Liliya N. Kirpotina、Anastasia R. Kovrizhina、Andrei I. Khlebnikov、Irina Y. Bagryanskaya、Mark T. Quinn

  DOI：10.3390/molecules26185688

  日期：——

  c-Jun N-terminal kinase (JNK) plays a central role in stress signaling pathways implicated in important pathological processes, including rheumatoid arthritis and ischemia-reperfusion injury. Therefore, inhibition of JNK is of interest for molecular targeted therapy to treat various diseases. We synthesized 13 derivatives of our reported JNK inhibitor 11H-indeno[1,2-b]quinoxalin-11-one oxime and evaluated

  c-Jun N 末端激酶 (JNK) 在涉及重要病理过程的应激信号通路中发挥核心作用，包括类风湿性关节炎和缺血再灌注损伤。因此，抑制 JNK 对治疗各种疾病的分子靶向治疗具有重要意义。我们合成了我们报道的 JNK 抑制剂 11 H -indeno[1,2- b] 的13 种衍生物]quinoxalin-11-one 肟并评估了它们与三种 JNK 亚型的结合及其生物学效应。八种化合物对至少一种 JNK 异构体表现出亚微摩尔结合亲和力。大多数这些化合物还抑制脂多糖 (LPS) 诱导的核因子-κB/活化蛋白 1 (NF-κB/AP-1) 活化和白细胞介素 6 (IL-6) 在人单核细胞 THP1-Blue 细胞和人 MonoMac 中的产生-6 个单元格，分别。选定的化合物（4f和4m）还抑制了 MonoMac-6 细胞中 LPS 诱导的 c-Jun 磷酸化，直接证实了 JNK 抑制。我们得出结论，基于茚并喹喔啉的肟可以作为