4-叔丁基-2,6-二硝基苯甲醚 | 77055-30-2

• 物质功能分类: 有机原料 - 有机氟化合物 - 氟苯甲醚系列
• 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: 4-叔丁基-2,6-二硝基苯甲醚
• 英文名称: 5-tert-butyl-2-methoxy-1,3-dinitrobenzene
• 英文别名: 5-tert-butyl-2-methoxy-1,3-dinitro-benzene；1-methoxy-4-t-butyl-2,6-dinitrobenzene；4-tert-butyl-2,6-dinitroanisole；2,6-dinitro-4-tert-butylanisole；4-tert-butyl-2,6-dinitro-anisole；Methyl-(2.6-dinitro-4-tert.-butyl-phenyl)-aether
• CAS: 77055-30-2
• 化学式: C₁₁H₁₄N₂O₅
• 分子量: 254.243
• InChiKey: OPKICKIJGJZVTG-UHFFFAOYSA-N

物化性质

• 熔点：
  97-101 °C (lit.)

计算性质

• 辛醇/水分配系数(LogP)：
  3.2
• 重原子数：
  18
• 可旋转键数：
  2
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.45
• 拓扑面积：
  101
• 氢给体数：
  0
• 氢受体数：
  5

安全信息

• 安全说明：
  S22,S24/25
• 海关编码：
  2909309090
• WGK Germany：
  3

SDS

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Section 1. IDENTIFICATION OF THE SUBSTANCE/MIXTURE
Product identifiers
Product name : 4-tert-Butyl-2,6-dinitroanisole
CAS-No. : 77055-30-2

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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 - none

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Section 3. COMPOSITION/INFORMATION ON INGREDIENTS
Substances
Formula : C11H14N2O5
Molecular Weight : 254,24 g/mol

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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
To the best of our knowledge, the chemical, physical, and toxicological properties have not been
thoroughly investigated.
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
Carbon oxides, nitrogen oxides (NOx)
Advice for firefighters
Wear self contained breathing apparatus for fire fighting 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 vapors, mist or gas.
Environmental precautions
Do not let product enter drains.
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.Normal measures for preventive fire
protection.
Conditions for safe storage, including any incompatibilities
Store in cool place. Keep container tightly closed in a dry and well-ventilated place.
Specific end uses
no data available

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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).

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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 Melting point/range: 97 - 101 °C - lit.
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) Autoignition 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
no data available
Possibility of hazardous reactions
no data available
Conditions to avoid
no data available
Incompatible materials
Strong oxidizing agents
Hazardous decomposition products
Other decomposition products - no data available

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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 sensitization
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
Potential health effects
Inhalation
May be harmful if inhaled. May cause respiratory tract irritation.
Ingestion May be harmful if swallowed.
Skin May be harmful if absorbed through skin. May cause skin irritation.
Eyes May cause eye irritation.
Signs and Symptoms of Exposure
To the best of our knowledge, the chemical, physical, and toxicological properties have not been
thoroughly investigated.
Additional Information
RTECS: Not available

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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
no data available
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
and is applicable to the product with regard to appropriate safety precautions. It does not represent any

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SECTION 16 - ADDITIONAL INFORMATION
N/A

反应信息

• 作为反应物：
  描述：

  4-叔丁基-2,6-二硝基苯甲醚 在 氢气 作用下， 以 乙酸乙酯 为溶剂， 20.0 ℃ 、275.8 kPa 条件下， 反应 4.0h， 以96%的产率得到4-叔丁基-2,6-二氨基苯甲醚
  参考文献：
  名称：

  通过计算机辅助药物设计发现和优化p38抑制剂。

  摘要：

  将公开计算方法，X射线晶体学和结构-活性关系的集成，这将导致一类新的p38抑制剂，它们以Phe out构象与p38 MAP激酶结合。

  DOI：

  10.1021/jm070415w
• 作为产物：
  描述：

  alkaline earth salt of/the/ methylsulfuric acid 在 硝酸 、 乙酸酐 作用下， 生成 4-叔丁基-2,6-二硝基苯甲醚
  参考文献：
  名称：

  Dubinin, Zhurnal Obshchei Khimii, 1949, vol. 19, p. 696,699

  摘要：

  DOI：

文献信息

• IRON OXIDE SUPPORTED RHODIUM CATALYST FOR NITROARENE REDUCTION
  申请人：King Fahd University of Petroleum and Minerals

  公开号：US20200298212A1

  公开（公告）日：2020-09-24

  A supported catalyst having rhodium particles with an average diameter of less than 1 nm disposed on a support material containing magnetic iron oxide (e.g. Fe 3 O 4 ). A method of producing the supported catalyst and a process of reducing nitroarenes to corresponding aromatic amines employing the supported catalyst with a high product yield are also described. The supported catalyst may be recovered with ease using an external magnet and reused.

  一个支撑的催化剂，其上分布有平均直径小于1纳米的铑颗粒，载体材料含有磁性氧化铁（例如Fe3O4）。还描述了生产该支撑催化剂的方法以及使用该支撑催化剂将硝基芳烃还原为相应芳香胺的过程，该过程具有高产品收率。可以使用外部磁铁轻松回收支撑催化剂，并重复使用。
• KINASE INHIBITORS
  申请人：CHIESI FARMACEUTICI S.P.A.

  公开号：US20170183345A1

  公开（公告）日：2017-06-29

  Compounds of formula (I) defined herein are p38 MAPK inhibitors and are useful as anti-inflammatory agents in the treatment of, inter alia, diseases of the respiratory tract.

  根据此处定义的公式(I)化合物是p38 MAPK抑制剂，并且作为抗炎剂在治疗呼吸道疾病等方面是有用的。
• [EN] UREA DERIVATIVES USEFUL AS KINASE INHIBITORS<br/>[FR] DÉRIVÉS D'URÉE UTILISÉS EN TANT QU'INHIBITEURS DE KINASE
  申请人：RESPIVERT LTD

  公开号：WO2014162126A1

  公开（公告）日：2014-10-09

  There are provided compounds of formula I, wherein R1A to R1E, R2 to R5, L and X1 to X3 have meanings given in the description, which compounds have antiinflammatory activity (e.g. through inhibition of one or more of members of: the family of p38 mitogen-activated protein kinase enzymes; Syk kinase; and members of the Src family of tyrosine kinases) and have use in therapy, including in pharmaceutical combinations, especially in the treatment of inflammatory diseases, including inflammatory diseases of the lung, eye and intestines.

  提供了化学式I的化合物，其中R1A至R1E，R2至R5，L和X1至X3的含义如描述中所示，这些化合物具有抗炎活性（例如通过抑制p38丝裂原活化蛋白激酶酶家族中的一个或多个成员；Syk激酶；和酪氨酸激酶Src家族的成员之一）并且在治疗中有用，包括在药物组合中，特别是用于治疗炎症性疾病，包括肺部、眼睛和肠道的炎症性疾病。
• 7-(Piperazine-1-Ymethyl)-1H-Indole-2-Carboxylic Acid (Phenyl)-Amide Derivatives and Allied Compounds as P38 Map Kinase Inhibitors for the Treatment of Respiratory Diseases
  申请人：Wagner Holger

  公开号：US20110269737A1

  公开（公告）日：2011-11-03

  The present invention provides compounds according to general formula (I) which are proposed for the treatment of respiratory complaints, particularly asthma and COPD.

  本发明提供了根据通用公式(I)的化合物，这些化合物被建议用于治疗呼吸系统疾病，特别是哮喘和慢性阻塞性肺病(COPD)。
• Process for producing N-alkyl-dinitroalkylanilines
  申请人：SRM Chemical, Ltd. Co.

  公开号：US05777168A1

  公开（公告）日：1998-07-07

  This invention relates to a process for producing N-alkyl-dinitroalkylaniline and particularly N-sec-butyl-4-tert-butyl-2,6-dinitroaniline by methylation of an alkylphenol followed by a one or two stage dinitration of the resulting alkylanisole which is followed by reaction with an amine.

  这项发明涉及一种生产N-烷基-二硝基烷基苯胺，特别是N-叔丁基-4-叔丁基-2,6-二硝基苯胺的方法，通过对烷基酚进行甲基化，然后对所得的烷基苯醚进行一级或二级二硝化，随后与胺反应。