4-异丙基氨-3-硝基三氟甲苯 | 175277-90-4

• 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 - 有机氮化合物
• 中文名称: 4-异丙基氨-3-硝基三氟甲苯
• 英文名称: N-isopropyl-2-nitro-4-(trifluoromethyl)aniline
• 英文别名: N-(1-methylethyl)-2-nitro-(4-trifluoromethyl)benzenamine；4-Isopropylamino-3-nitrobenzotrifluoride；2-nitro-N-propan-2-yl-4-(trifluoromethyl)aniline
• CAS: 175277-90-4
• 化学式: C₁₀H₁₁F₃N₂O₂
• mdl: MFCD00085098
• 分子量: 248.205
• InChiKey: KUROZHKSHLAXMC-UHFFFAOYSA-N

物化性质

• 熔点：
  103 °C

计算性质

• 辛醇/水分配系数(LogP)：
  3.5
• 重原子数：
  17
• 可旋转键数：
  2
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.4
• 拓扑面积：
  57.8
• 氢给体数：
  1
• 氢受体数：
  6

安全信息

• 危险等级：
  IRRITANT
• 危险品标志：
  Xi
• 安全说明：
  S26,S36
• 危险类别码：
  R36/37/38
• 海关编码：
  2921420090

SDS

Name:	N1-Isopropyl-2-nitro-4-(trifluoromethyl)aniline 97% Material Safety Data Sheet
Synonym:
CAS:	175277-90-4

Section 1 - Chemical Product MSDS Name:N1-Isopropyl-2-nitro-4-(trifluoromethyl)aniline 97% Material Safety Data Sheet
Synonym:

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Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
175277-90-4	N1-Isopropyl-2-nitro-4-(trifluoromethy	97%	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:
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.
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# 175277-90-4: 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: yellow
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 103 - 105 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: C10H11F3N2O2
Molecular Weight: 248

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Section 10 - STABILITY AND REACTIVITY
Chemical Stability:
Not available.
Conditions to Avoid:
Incompatible materials.
Incompatibilities with Other Materials:
Oxidizing agents, acids, acid chlorides.
Hazardous Decomposition Products:
Nitrogen oxides, carbon monoxide, carbon dioxide, fluorine, hydrogen fluoride gas.
Hazardous Polymerization: Has not been reported

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Section 11 - TOXICOLOGICAL INFORMATION
RTECS#:
CAS# 175277-90-4 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
N1-Isopropyl-2-nitro-4-(trifluoromethyl)aniline - 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# 175277-90-4: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 175277-90-4 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 175277-90-4 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：

  4-异丙基氨-3-硝基三氟甲苯 在 钯 氢气 、 水 、 Sodium sulfate-III 作用下， 以 乙酸乙酯 为溶剂， 反应 1.5h， 以to obtain 4.35 g of N1-isopropyl-4-trifluoromethylbenzene-1,2-diamine的产率得到[2-氨基-4-(三氟甲基)苯基]-异丙基-胺
  参考文献：
  名称：

  FUSED HETEROCYCLIC COMPOUND AND USE THEREOF

  摘要：

  公式（1）所示的融合杂环化合物：其中，A1和A2表示氮原子或类似物，R1、R2、R3和R4表示卤素原子或类似物，R2和R3表示卤素原子或类似物，R5表示C1-C6链烃基，可选地被一个或多个卤素原子或类似物取代，R6和R7表示被一个或多个卤素原子或类似物取代的C1-C4链烃基，n表示0或1，具有优异的有害节肢动物控制效果。

  公开号：

  US20120178779A1
• 作为产物：
  描述：

  4-氟-3-硝基三氟甲苯 、 异丙胺 在 potassium hydroxide 、 hydroxypropyl methylcellulose 作用下， 以 水 为溶剂， 反应 0.25h， 以91%的产率得到4-异丙基氨-3-硝基三氟甲苯
  参考文献：
  名称：

  使用聚合物添加剂HPMC在温和的水性条件下进行亲核芳香族取代反应

  摘要：

  使用廉价的，良性的，和可持续的聚合物，在水中的羟丙基甲基纤维素（HPMC）使亲核芳族subsitution（S Ñ各种亲核和亲电子之间的Ar）的反应。温和的反应条件促进了宽泛的官能团耐受性，该耐受性可用于随后的衍生化以合成药学上相关的结构单元。仅等摩尔量的所有试剂和水作为反应溶剂的使用揭示了本文提出的方法的绿色和可持续性。

  DOI：

  10.1039/d1gc00128k

文献信息

• [EN] FUSED HETEROCYCLIC COMPOUND AND USE THEREOF<br/>[FR] COMPOSÉ HÉTÉROCYCLIQUE À CYCLES FUSIONNÉS ET SON UTILISATION
  申请人：SUMITOMO CHEMICAL CO

  公开号：WO2010125985A1

  公开（公告）日：2010-11-04

  A fused heterocyclic compound of formula (1): wherein, A1 and A2 represent a nitrogen atom or the like, R1, R2, R3 and R4 represent a halogen atom or the like, R2 and R3 represent a halogen atom or the like, R5 represents a C1-C6 chain hydrocarbon group optionally substituted with one or more halogen atoms, or the like, R6 and R7 represent a C1-C4 chain hydrocarbon group substituted with one or more halogen atoms, or the like, and n represents 0 or 1, has an excellent noxious arthropod controlling effect.

  式（1）的融合杂环化合物：其中，A1和A2代表氮原子或类似物，R1、R2、R3和R4代表卤素原子或类似物，R2和R3代表卤素原子或类似物，R5代表一个或多个卤素原子可选择地取代的C1-C6链烃基，或类似物，R6和R7代表一个或多个卤素原子取代的C1-C4链烃基，或类似物，n代表0或1，具有出色的有害节肢动物控制效果。
• Bis-Heteroleptic Cationic Iridium(III) Complexes Featuring Cyclometalating 2-Phenylbenzimidazole Ligands: A Combined Experimental and Theoretical Study
  作者：Emiliano Martìnez-Vollbert、Charles Ciambrone、William Lafargue-Dit-Hauret、Camille Latouche、Frédérique Loiseau、Pierre-Henri Lanoë

  DOI：10.1021/acs.inorgchem.1c02968

  日期：2022.2.21

  report, we investigate a new family of cationic iridium(III) complexes featuring the cyclometalating ligand 2-phenylbenzimidazole and ancillary ligand 4,4′-dimethyl-2,2′-bipyridine. Our benchmark complex IrL12 (L1 = 2-phenylbenzimidazole) displays emission properties similar to those of the archetypical complex 2,2′-dipyridylbis(2′,4′-phenylpyridine)iridium(III) in deaerated CH3CN (Φ = 0.20, λem = 584

  在本报告中，我们研究了一类新的阳离子铱 (III) 配合物，其特征在于环金属化配体 2-苯基苯并咪唑和辅助配体 4,4'-二甲基-2,2'-联吡啶。我们的基准络合物IrL 1 2 ( L 1 = 2-苯基苯并咪唑) 的发射特性与脱气 CH 3 CN (Φ = 0.20，λ em = 584 nm 和 Φ = 0.14，λ em = 585 nm）但在脱气 CH 2 Cl 2中表现出更高的光致发光量子产率（Φ = 0.32，λ em = 566 nm 和 Φ = 0.20，λ时间= 595 nm），尤其是较低的非辐射常数（k nr = 6.6 × 10 5 s –1 vs k nr = 1.4 × 10 6 s –1）。作为初步研究，我们探讨了给电子基团和吸电子基团的引入对苯并咪唑部分的影响以及环金属化苯基部分在对位被相同取代基取代的协同效应。发射能量与引入的取代基的哈米特常数以及ΔE氧化还
• [EN] BENZIMIDAZOLONE DERIVATIVES AND THEIR USE AS PHOSPHODIESTERASE INHIBITORS<br/>[FR] DERIVES DE BENZIMIDAZOLONE ET LEUR UTILISATION COMME INHIBITEURS DE LA PHOSPHODIESTERASE
  申请人：FUJISAWA PHARMACEUTICAL CO

  公开号：WO2001005770A1

  公开（公告）日：2001-01-25

  Compounds of formula (Ia) wherein Xa is CH or nitrogen, Ya is oxygen or sulfur, R?1a and R2a¿ are specific substituents, R?3a, R4a and R5a¿ are the same or different, hydrogen, halogen, cyano, lower alkoxy or lower-alkoxy-substituted aralkyl; or two of R?3a, R4a and R5a¿ may combine together to form lower alkylenedioxy, and m is 1 or 2, are useful as cGMP-PDE inhibitors.

  式(Ia)中的化合物，其中Xa为CH或氮，Ya为氧或硫，R1a和R2a是特定的取代基，R3a，R4a和R5a为相同或不同的氢，卤素，氰基，低烷氧基或低烷氧基取代的芳基甲基; 或者R3a，R4a和R5a中的两个可以结合形成低烷基二氧，m为1或2，可用作cGMP-PDE抑制剂。
• Fused heterocyclic compounds and use thereof
  申请人：Sumitomo Chemical Company, Limited

  公开号：US08273764B2

  公开（公告）日：2012-09-25

  A fused heterocyclic compound of formula (1): wherein, A1 and A2 represent a nitrogen atom or the like, R1, R2, R3 and R4 represent a halogen atom or the like, R2 and R3 represent a halogen atom or the like, R5 represents a C1-C6 chain hydrocarbon group optionally substituted with one or more halogen atoms, or the like, R6 and R7 represent a C1-C4 chain hydrocarbon group substituted with one or more halogen atoms, or the like, and n represents 0 or 1, has an excellent noxious arthropod controlling effect.

  式(1)的融合杂环化合物：其中，A1和A2代表氮原子或类似物，R1、R2、R3和R4代表卤素原子或类似物，R2和R3代表卤素原子或类似物，R5代表C1-C6链烃基，可选择地被一个或多个卤素原子或类似物取代，R6和R7代表一个或多个卤素原子取代的C1-C4链烃基，n代表0或1，具有优异的有害节肢动物控制效果。
• FUSED HETEROCYCLIC COMPOUND AND USE THEREOF
  申请人：TAKAHASHI Masaki

  公开号：US20120178779A1

  公开（公告）日：2012-07-12

  A fused heterocyclic compound of formula (1): wherein, A 1 and A 2 represent a nitrogen atom or the like, R 1 , R 2 , R 3 and R 4 represent a halogen atom or the like, R 2 and R 3 represent a halogen atom or the like, R 5 represents a C1-C6 chain hydrocarbon group optionally substituted with one or more halogen atoms, or the like, R 6 and R 7 represent a C1-C4 chain hydrocarbon group substituted with one or more halogen atoms, or the like, and n represents 0 or 1, has an excellent noxious arthropod controlling effect.

  公式（1）所示的融合杂环化合物：其中，A1和A2表示氮原子或类似物，R1、R2、R3和R4表示卤素原子或类似物，R2和R3表示卤素原子或类似物，R5表示C1-C6链烃基，可选地被一个或多个卤素原子或类似物取代，R6和R7表示被一个或多个卤素原子或类似物取代的C1-C4链烃基，n表示0或1，具有优异的有害节肢动物控制效果。