3-(三氟甲基)苯肼盐酸盐 | 3107-33-3

• 物质功能分类: 化学试剂 - 有机试剂 - 肼
• 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-(三氟甲基)苯肼盐酸盐
• 中文别名: 3-三氟甲基苯肼HC；间三氟甲基苯肼盐酸盐；3-三氟甲基苯肼盐酸盐
• 英文名称: 3-(trifluoromethyl)phenylhydrazine hydrochloride
• 英文别名: α,α,α-trifluoro-3-tolylhydrazine hydrochloride；Hydron;[3-(trifluoromethyl)phenyl]hydrazine;chloride；hydron;[3-(trifluoromethyl)phenyl]hydrazine;chloride
• CAS: 3107-33-3
• 化学式: C₇H₇F₃N₂*ClH
• mdl: MFCD00100503
• 分子量: 212.602
• InChiKey: XVVBLYYGZHLQDX-UHFFFAOYSA-N

物化性质

• 熔点：
  224-225 °C (decomp)
• 沸点：
  140℃/30mm
• 密度：
  1.348
• 溶解度：
  可溶于二甲基亚砜、甲醇
• 稳定性/保质期：
  避免与不相容材料接触，特别是强氧化剂。

计算性质

• 辛醇/水分配系数(LogP)：
  2.24
• 重原子数：
  13
• 可旋转键数：
  1
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.142
• 拓扑面积：
  38
• 氢给体数：
  3
• 氢受体数：
  5

安全信息

• TSCA：
  N
• 危险品标志：
  Xn
• 安全说明：
  S36/37
• 危险类别码：
  R20/21/22
• 海关编码：
  2928000090
• 危险性防范说明：
  P261,P305+P351+P338
• 危险性描述：
  H302,H315,H319,H335
• 储存条件：
  密封储存，应存放在阴凉、干燥的仓库中。

SDS

Name:	3-(Trifluoromethyl)phenylhydrazine hydrochloride Material Safety Data Sheet
Synonym:
CAS:	3107-33-3

Section 1 - Chemical Product MSDS Name:3-(Trifluoromethyl)phenylhydrazine hydrochloride Material Safety Data Sheet
Synonym:

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Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
3107-33-3	3-(Trifluoromethyl)phenylhydrazine hyd		unlisted

Hazard Symbols: XN
Risk Phrases: 20/21/22

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Section 3 - HAZARDS IDENTIFICATION
EMERGENCY OVERVIEW
Harmful by inhalation, in contact with skin and if swallowed.
Potential Health Effects
Eye:
May cause eye irritation.
Skin:
May cause skin irritation. Harmful if absorbed through the skin.
Ingestion:
Harmful if swallowed. May cause irritation of the digestive tract.
Inhalation:
Harmful if inhaled. May cause respiratory tract irritation.
Chronic:
Not available.

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Section 4 - FIRST AID MEASURES
Eyes: 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.
Ingestion:
Get medical aid. 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.
Notes to Physician:

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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.
Extinguishing Media:
Use water spray, dry chemical, carbon dioxide, or chemical foam.

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Section 6 - ACCIDENTAL RELEASE MEASURES
General Information: Use proper personal protective equipment as indicated in Section 8.
Spills/Leaks:
Vacuum or sweep up material and place into a suitable disposal container.

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Section 7 - HANDLING and STORAGE
Handling:
Avoid breathing dust, vapor, mist, or gas. Avoid contact with skin and eyes.
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:
Use adequate ventilation to keep airborne concentrations low.
Exposure Limits CAS# 3107-33-3: Personal Protective Equipment Eyes: Not available.
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
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: Not available.
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: C7H7F3N2.HCl
Molecular Weight: 212.6

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Section 10 - STABILITY AND REACTIVITY
Chemical Stability:
Not available.
Conditions to Avoid:
Incompatible materials.
Incompatibilities with Other Materials:
Strong oxidizing agents.
Hazardous Decomposition Products:
Hydrogen chloride, nitrogen oxides, carbon monoxide, carbon dioxide, hydrogen fluoride gas.
Hazardous Polymerization: Has not been reported

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Section 11 - TOXICOLOGICAL INFORMATION
RTECS#:
CAS# 3107-33-3 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
3-(Trifluoromethyl)phenylhydrazine hydrochloride - 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
Shipping Name: TOXIC SOLID, ORGANIC, N.O.S.*
Hazard Class: 6.1
UN Number: 2811
Packing Group: III
IMO
Shipping Name: TOXIC SOLID, ORGANIC, N.O.S.
Hazard Class: 6.1
UN Number: 2811
Packing Group: III
RID/ADR
Shipping Name: TOXIC SOLID, ORGANIC, N.O.S.
Hazard Class: 6.1
UN Number: 2811
Packing group: III

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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.
Safety Phrases:
S 36/37 Wear suitable protective clothing and
gloves.
WGK (Water Danger/Protection)
CAS# 3107-33-3: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 3107-33-3 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 3107-33-3 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-(三氟甲基)苯肼盐酸盐 在 iron(III) chloride 作用下， 以 N,N-二甲基甲酰胺 、 甲苯 为溶剂， 生成 2-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-one
  参考文献：
  名称：

  含1-芳基-3-羟基吡唑的新型肟醚衍生物的合成、杀菌活性、构效关系和密度泛函理论研究

  摘要：

  合成了一系列含1-芳基-3-氧基吡唑的16种肟醚衍生物，其中一个的结构为(E)-甲基2-(2-({(1-(4-氯苯基)-1H-吡唑) -3-基)-氧基}甲基)苯基)-2-(甲氧基亚氨基)乙酸酯通过X-射线衍射晶体学测定。初步生物测定表明，其中一些化合物对立枯丝核菌表现出非常好的杀真菌活性，尤其是酯 2-(2-({(1-(4-chlorophenyl)-1H-pyrazol-3-yl)-oxy}methyl)phenyl )-2-(甲氧基亚氨基)乙酸酯，其在 0.1 μg mL-1 的剂量下显示出比对照化合物唑菌胺酯更高的活性。讨论了结构与杀菌活性之间的关系。

  DOI：

  10.3184/174751915x14424777344265
• 作为产物：
  描述：

  间氨基三氟甲苯 在 盐酸 、 sodium nitrite 、 tin(ll) chloride 作用下， 以 水 为溶剂， 生成 3-(三氟甲基)苯肼盐酸盐
  参考文献：
  名称：

  作为琥珀酸脱氢酶抑制剂的新型氨基环丁烷甲酸衍生物的发现

  摘要：

  构象限制开关概念已被采用作为药物结构优化的主要工具，以扩大化学结构范围并提高针对特定蛋白质的治疗活性。与阳性对照啶酰菌胺相比，以此方式生产的几种1-氨基环丁烷甲酸衍生物在体外表现出令人满意的抗真菌活性。体外抗真菌试验表明，化合物A21对立枯丝核菌( R.s.，EC 50 = 0.03 mg/L)和灰葡萄孢( B.c.，EC 50 = 0.04 mg/L)具有相当甚至更高的抗真菌活性。Fluxapyroxad（R.s.，EC 50 = 0.02 mg/L；B.c.，EC 50 = 0.20 mg/L）和啶酰菌胺（R.s. ， EC 50 = 0.29 mg/ L；B.c.，EC ）50 = 0.42 毫克/升）。此外，成功筛选到的化合物A20对猪SDH具有良好的抑制活性，其IC 50值为3.73 μM，与fluxapyroxad（IC 50 = 3.76 μM）相比具有相当的药效。使用 SEM

  DOI：

  10.1021/acs.jafc.3c01429

文献信息

• Continuous Flow Process For the Synthesis of Phenylhydrazine Salts and Substituted Phenylhydrazine Salts
  申请人：SHANGHAI HYBRID-CHEM TECHNOLOGIES

  公开号：US20190152896A1

  公开（公告）日：2019-05-23

  The present invention provided a continuous flow process for the synthesis of phenylhydrazine salts and substituted phenylhydrazine salts. Diazotization, reduction, acidic hydrolysis and salifying with acids are innovatively integrated together. Using acidic liquids of aniline or substituted aniline, diazotization reagents, reductants and acids as raw materials, phenylhydrazine derivative salts is obtained through the synthesis process, which is a three-step continuous tandem reaction including diazotization, reduction, acidic hydrolysis and salifying. The described synthesis process is a kind of integrated solutions, which is carried out in an integrated reactor. The feed inlets of the integrated reactor are continuously filled with raw materials. In the integrated reactor, diazotization, reduction, acidic hydrolysis and salifying are carried out continuously and orderly, and phenylhydrazine salts or substituted phenylhydrazine salts is obtained in the outlet of the integrated reactor without interruption. The total reaction time is no more than 20 min.

  本发明提供了一种连续流程，用于合成苯肼盐和取代苯肼盐。重氮化、还原、酸性水解和酸化与酸类创新地集成在一起。使用苯胺或取代苯胺的酸性液体、重氮化试剂、还原剂和酸类作为原料，通过合成过程获得苯肼衍生物盐，这是一个包括重氮化、还原、酸性水解和酸化的三步连续串联反应。所述的合成过程是一种集成解决方案，是在一个集成反应器中进行的。集成反应器的进料口连续填充原料。在集成反应器中，重氮化、还原、酸性水解和酸化被连续有序地进行，苯肼盐或取代苯肼盐在集成反应器的出口处获得，没有中断。总反应时间不超过20分钟。
• Facile and convenient synthesis of aryl hydrazines via copper-catalyzed C–N cross-coupling of aryl halides and hydrazine hydrate
  作者：Daria V. Kurandina、Eugene V. Eliseenkov、Petr V. Ilyin、Vadim P. Boyarskiy

  DOI：10.1016/j.tet.2014.04.048

  日期：2014.7

  An efficient and convenient method for the synthesis of aryl hydrazines has been developed via copper-catalyzed cross-coupling of aryl bromides and hydrazine with a readily accessible ligand and water as a solvent. The multigram scale procedure is applicable to aryl bromides bearing both moderately electron-donating and electron-withdrawing substituents in the aromatic nucleus. No column chromatography

  通过芳基溴和肼与易于获得的配体和水作为溶剂的铜催化交叉偶联，已经开发了一种有效且方便的芳基肼合成方法。毫克级规程适用于芳族核中带有适度给电子和吸电子取代基的芳基溴化物。不需要柱色谱就可以以高收率获得芳基肼盐酸盐。
• Synthesis of aminoalkylpyrazoles and-isoxazoles from cyclic β-(trifluoroacetyl) enamines
  作者：V. G. Nenajdenko、S. V. Pronin、E. S. Balenkova

  DOI：10.1007/s11172-007-0055-7

  日期：2007.2

  A method for the synthesis of cyclic β-(trifluoroacetyl) enamines was proposed. Reactions of the latter with hydrazine and hydroxylamine gave pyrazoles and isoxazoles, respectively, containing trifluoromethyl and ω-aminoalkyl fragments. Addition of hydrazine (hydroxylamine) to the above amino enones was regiospecific, the regiochemistry of the heterocyclization of trifluoromethyl ketones being different

  提出了一种合成环状β-（三氟乙酰基）烯胺的方法。后者与肼和羟胺的反应分别产生吡唑和异恶唑，含有三氟甲基和ω-氨基烷基片段。将肼（羟胺）添加到上述氨基烯酮是区域特异性的，三氟甲基酮杂环化的区域化学不同于非氟化类似物的区域化学。
• [EN] COMPOUNDS USEFUL AS KINASE INHIBITORS<br/>[FR] COMPOSÉS UTILISÉS COMME INHIBITEURS DE KINASE
  申请人：REDX PHARMA PLC

  公开号：WO2017103611A1

  公开（公告）日：2017-06-22

  This invention relates to novel compounds. The compounds of the invention are tyrosine kinase inhibitors. Specifically, the compounds of the invention are useful as inhibitors of Bruton's tyrosine kinase (BTK).The invention also contemplates the use of the compounds for treating conditions treatable by the inhibition of Bruton's tyrosine kinase, for example cancer, lymphoma, leukemia and immunological diseases.

  这项发明涉及新颖的化合物。该发明的化合物是酪氨酸激酶抑制剂。具体来说，该发明的化合物可用作布鲁顿氏酪氨酸激酶（BTK）的抑制剂。该发明还考虑了利用这些化合物治疗通过抑制布鲁顿氏酪氨酸激酶可治疗的疾病，例如癌症、淋巴瘤、白血病和免疫性疾病。
• Synthesis of Aryl Hydrazines via CuI/BMPO Catalyzed Cross-Coupling of Aryl Halides with Hydrazine Hydrate in Water
  作者：Siripuram Vijay Kumar、Dawei Ma

  DOI：10.1002/cjoc.201800326

  日期：2018.11

  The N,N’‐bis(2,6‐dimethylphenyl)oxalamide was discovered as a powerful ligand for Cu‐catalyzed cross‐coupling of aryl halides with hydrazine hydrate, leading to the formation of a variety of aryl hydrazines at 80 oC in water under the assistance of K3PO4 and 4 mol% cetyltrimethylammonium bromide from aryl bromides and aryl iodides. Good to excellent yields were observed in most cases.

  的N，N-双（2,6-二甲基苯基）草酰胺，发现作为一个强大的配体对Cu催化的与水合肼芳基卤化物的交叉耦合，从而导致的各种芳基肼的形成在80 ö用C在K 3 PO 4和4 mol％的十六烷基三甲基溴化铵的帮助下，从芳基溴化物和芳基碘化物中加入水。在大多数情况下，观察到良好至极好的产量。