5-二甲氨-2-硝基三氟甲苯 | 41512-62-3

• 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: 5-二甲氨-2-硝基三氟甲苯
• 中文别名: 3-三氟甲基-N,N-二甲基-4-硝基苯胺
• 英文名称: N,N-dimethyl-4-nitro-3-(trifluoromethyl)aniline
• 英文别名: 3-Trifluoromethyl-N,N-dimethyl-4-nitroaniline
• CAS: 41512-62-3
• 化学式: C₉H₉F₃N₂O₂
• mdl: MFCD00043451
• 分子量: 234.178
• InChiKey: HOAMACFOIBEPEK-UHFFFAOYSA-N

物化性质

• 沸点：
  308.9±42.0 °C(Predicted)
• 密度：
  1.355±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  3.3
• 重原子数：
  16
• 可旋转键数：
  1
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.333
• 拓扑面积：
  49.1
• 氢给体数：
  0
• 氢受体数：
  6

SDS

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SECTION 1: Identification of the substance/mixture and of the company/undertaking
Product identifiers
Product name : N,N-Dimethyl-4-Nitro-3-(Trifluoromethyl)Aniline
REACH No. : A registration number is not available for this substance as the substance
or its uses are exempted from registration, the annual tonnage does not
require a registration or the registration is envisaged for a later
registration deadline.
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
Not a hazardous substance or mixture according to Regulation (EC) No. 1272/2008.
This substance is not classified as dangerous according to Directive 67/548/EEC.
Label elements
The product does not need to be labelled in accordance with EC directives or respective national laws.
Other hazards
This substance/mixture contains no components considered to be either persistent, bioaccumulative and
toxic (PBT), or very persistent and very bioaccumulative (vPvB) at levels of 0.1% or higher.

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SECTION 3: Composition/information on ingredients
Substances
Molecular weight : 234,18 g/mol
No components need to be disclosed according to the applicable regulations.

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SECTION 4: First aid measures
Description of first aid measures
If inhaled
If breathed in, move person into fresh air. If not breathing, give artificial respiration.
In case of skin contact
Wash off with soap and plenty of water.
In case of eye contact
Flush eyes with water as a precaution.
If swallowed
Never give anything by mouth to an unconscious person. Rinse mouth with water.
Most important symptoms and effects, both acute and delayed
The most important known symptoms and effects are described in the labelling (see section 2.2) and/or in
section 11
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
Nature of decomposition products not known.
Advice for firefighters
Wear self-contained breathing apparatus for firefighting if necessary.
Further information
No data available

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SECTION 6: Accidental release measures
Personal precautions, protective equipment and emergency procedures
Avoid dust formation. Avoid breathing vapours, mist or gas.
For personal protection see section 8.
Environmental precautions
No special environmental precautions required.
Methods and materials for containment and cleaning up
Sweep up and shovel. 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
Provide appropriate exhaust ventilation at places where dust is formed.
For precautions see section 2.2.
Conditions for safe storage, including any incompatibilities
Store in cool place. Keep container tightly closed in a dry and well-ventilated place.
Storage class (TRGS 510): Non Combustible Solids
Specific end use(s)
Apart from the uses mentioned in section 1.2 no other specific uses are stipulated

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SECTION 8: Exposure controls/personal protection
Control parameters
Components with workplace control parameters
Exposure controls
Appropriate engineering controls
General industrial hygiene practice.
Personal protective equipment
Eye/face protection
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
Choose body protection in relation to its type, to the concentration and amount of dangerous
substances, and to the specific work-place., The type of protective equipment must be selected
according to the concentration and amount of the dangerous substance at the specific workplace.
Respiratory protection
Respiratory protection is not required. Where protection from nuisance levels of dusts are desired,
use type N95 (US) or type P1 (EN 143) dust masks. Use respirators and components tested and
approved under appropriate government standards such as NIOSH (US) or CEN (EU).
Control of environmental exposure
No special environmental precautions required.

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SECTION 9: Physical and chemical properties
Information on basic physical and chemical properties
a) Appearance Form: solid
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 No data available
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 No data available
l) Vapour density No data available
m) Relative density No data available
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
Stable under recommended storage conditions.
Possibility of hazardous reactions
No data available
Conditions to avoid
No data available
Incompatible materials
Strong oxidizing agents
Hazardous decomposition products
In the event of fire: see section 5

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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 sensitisation
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
Additional Information
RTECS: Not available
To the best of our knowledge, the chemical, physical, and toxicological properties have not been
thoroughly investigated.

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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
This substance/mixture contains no components considered to be either persistent, bioaccumulative and
toxic (PBT), or very persistent and very bioaccumulative (vPvB) at levels of 0.1% or higher.
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.
Contaminated packaging
Dispose of as unused product.

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SECTION 14: Transport information
UN number
ADR/RID: - IMDG: - IATA: -
UN proper shipping name
ADR/RID: Not dangerous goods
IMDG: Not dangerous goods
IATA: Not dangerous goods
Transport hazard class(es)
ADR/RID: - IMDG: - IATA: -
Packaging group
ADR/RID: - IMDG: - IATA: -
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
For this product a chemical safety assessment was not carried out

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SECTION 16: Other information
Further information
Copyright 2014 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：

  5-二甲氨-2-硝基三氟甲苯 在 palladium-carbon 氢气 、 ethyl acetate n-hexane 作用下， 以 四氢呋喃 为溶剂， 反应 21.0h， 以1.97 g (96%) of the title compound was obtained as a brown oil的产率得到1,4-benzenediamine, N4,N4-dimethyl-2-(trifluoromethyl)-
  参考文献：
  名称：

  Urea Derivative

  摘要：

  本发明涉及一种具有出色DGAT抑制作用的脲衍生物或其药理学上可接受的盐。其中，该脲衍生物具有以下公式：[式中，R1是C6-C10芳基，可以独立地被来自置换基团a或其他的基团单独到五重取代；R是C6-C10芳基，可以独立地被来自置换基团a或其他的基团单独到五重取代；E是具有公式（II）或公式（III）的基团（其中，R3是氢原子或其他；R4和R5相同或不同，是氢原子或其他；X和U相同或不同，是由公式CH或其他表示的基团；m和n相同或不同，是I或其他数字）或其他；A是由公式—NH—C(═O)—或其他表示的基团]，或其药理学上可接受的盐。

  公开号：

  US20070249620A1
• 作为产物：
  描述：

  5-氯-2-硝基三氟甲苯 、 四甲基胍 以71%的产率得到5-二甲氨-2-硝基三氟甲苯
  参考文献：
  名称：

  Gabbutt, Christopher D.; Heron, B. Mark; McCreary, Janice M., Journal of Chemical Research - Part S, 2002, # 2, p. 69 - 71

  摘要：

  DOI：

文献信息

• Photoassisted Charge Transfer Between DMF and Substrate: Facile and Selective <i>N</i> , <i>N</i> ‐Dimethylamination of Fluoroarenes
  作者：Tharique N. Ansari、Sudripet Sharma、Pranjal P. Bora、Deborah Ogulu、Saurav Parmar、Fabrice Gallou、Pawel M. Kozlowski、Sachin Handa

  DOI：10.1002/cssc.202100761

  日期：2021.7.6

  A reversible Van der Waals complex formation between the electron-deficient fluorinated aromatic ring and N,N-dimethylformamide (DMF) molecules followed by light irradiation resulted in charge transfer (CT) process. The complex was stabilized by ammonium formate and further decomposed to form the C−N bond. Control experiments revealed that the simultaneous SNAr pathway also contributes to product formation

  缺电子的氟化芳环和N,N-二甲基甲酰胺 (DMF) 分子之间形成可逆的范德华复合物，然后进行光照射，导致电荷转移 (CT) 过程。配合物被甲酸铵稳定并进一步分解形成CN键。对照实验表明，同步的 S N Ar 途径也有助于产物的形成。这种方法温和、不含金属，对各种基材的胺化都很有效。该方法的重现性也在克级反应中得到验证。CT 状态得到控制 UV/Vis 光谱和计算研究的支持。
• Gabbutt, Christopher D.; Heron, B. Mark; McCreary, Janice M., Journal of Chemical Research - Part S, 2002, # 2, p. 69 - 71
  作者：Gabbutt, Christopher D.、Heron, B. Mark、McCreary, Janice M.、Thomas, David A.

  DOI：——

  日期：——
• Urea Derivative
  申请人：Kurata Hitoshi

  公开号：US20070249620A1

  公开（公告）日：2007-10-25

  The present invention relates to a urea derivative or a pharmacologically acceptable salt thereof having an excellent DGAT inhibitory effect. A urea derivative having the formula: [wherein R 1 is a C 6 -C 10 aryl group which may be independently mono- to pentasubstituted by a group selected from Substituent Group a or others; R is a C 6 -C 10 aryl group which may be independently mono- to pentasubstituted by a group selected from Substituent Group a or others; E is a group having the formula (II) or the formula (III) (wherein R 3 is a hydrogen atom or others; R 4 and R 5 , which are the same or different, are a hydrogen atom or others; X and U, which are the same or different, are a group represented by the formula CH or others; m and n, which are the same or different, are I or another number) or others; and A is a group represented by the formula —NH—C(═O)— or others], or a pharmacologically acceptable salt thereof.

  本发明涉及一种具有出色DGAT抑制作用的脲衍生物或其药理学上可接受的盐。其中，该脲衍生物具有以下公式：[式中，R1是C6-C10芳基，可以独立地被来自置换基团a或其他的基团单独到五重取代；R是C6-C10芳基，可以独立地被来自置换基团a或其他的基团单独到五重取代；E是具有公式（II）或公式（III）的基团（其中，R3是氢原子或其他；R4和R5相同或不同，是氢原子或其他；X和U相同或不同，是由公式CH或其他表示的基团；m和n相同或不同，是I或其他数字）或其他；A是由公式—NH—C(═O)—或其他表示的基团]，或其药理学上可接受的盐。

表征谱图