3,7-二叔丁基-1,5-二硝基甲酚 | 20870-37-5

• 分子结构分类: 有机化合物 - 苯类化合物 - 萘
• 中文名称: 3,7-二叔丁基-1,5-二硝基甲酚
• 中文别名: 3,7-双叔丁基-1,5-二硝基萘
• 英文名称: 3,7-di-tert-butyl-1,5-dinitronaphthalene
• 英文别名: 4,8-Dinitro-2,6-bis-tert.butyl-naphthalin；3,7-ditert-butyl-1,5-dinitronaphthalene
• CAS: 20870-37-5
• 化学式: C₁₈H₂₂N₂O₄
• 分子量: 330.384
• InChiKey: SWSWQZUTMGLDHX-UHFFFAOYSA-N

物化性质

• 熔点：
  198 °C

计算性质

• 辛醇/水分配系数(LogP)：
  6.2
• 重原子数：
  24
• 可旋转键数：
  2
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.444
• 拓扑面积：
  91.6
• 氢给体数：
  0
• 氢受体数：
  4

安全信息

• 危险品标志：
  Xi
• 安全说明：
  S24/25
• 海关编码：
  2904209090

SDS

Name:	3 7-di(tert-butyl)-1 5-dinitronaphthalene 97% Material Safety Data Sheet
Synonym:
CAS:	20870-37-5

Section 1 - Chemical Product MSDS Name:3 7-di(tert-butyl)-1 5-dinitronaphthalene 97% Material Safety Data Sheet
Synonym:

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Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
20870-37-5	3,7-Di(tert-butyl)-1,5-dinitronaphthal	97%	unlisted

Hazard Symbols: None Listed.
Risk Phrases: None Listed.

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Section 3 - HAZARDS IDENTIFICATION
EMERGENCY OVERVIEW
Not available.
Potential Health Effects
Eye:
May cause eye irritation.
Skin:
May cause skin irritation. May be harmful if absorbed through the skin.
Ingestion:
May cause irritation of the digestive tract. May be harmful if swallowed.
Inhalation:
May cause respiratory tract irritation. May be harmful if inhaled.
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.
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# 20870-37-5: 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: 198 - 200 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: C18H22N2O4
Molecular Weight: 330

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Section 10 - STABILITY AND REACTIVITY
Chemical Stability:
Not available.
Conditions to Avoid:
Incompatible materials.
Incompatibilities with Other Materials:
Oxidizing agents.
Hazardous Decomposition Products:
Nitrogen oxides, carbon monoxide, carbon dioxide, acrid smoke and fumes.
Hazardous Polymerization: Has not been reported

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Section 11 - TOXICOLOGICAL INFORMATION
RTECS#:
CAS# 20870-37-5 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
3,7-Di(tert-butyl)-1,5-dinitronaphthalene - 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
No information available.
IMO
No information available.
RID/ADR
No information available.

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Section 15 - REGULATORY INFORMATION

European/International Regulations
European Labeling in Accordance with EC Directives
Hazard Symbols: Not available.
Risk Phrases:
Safety Phrases:
S 24/25 Avoid contact with skin and eyes.
WGK (Water Danger/Protection)
CAS# 20870-37-5: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 20870-37-5 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 20870-37-5 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

• 作为产物：
  描述：

  萘 、 氯代叔丁烷 在 三氯化铝 、 硝酸 作用下， 以 乙酸酐 为溶剂， 反应 3.0h， 以22%的产率得到3,6-二-叔丁基-1,8-二硝基萘
  参考文献：
  名称：

  Perimidine衍生的非KekkéTriplet Diradical †

  摘要：

  由萘分七个步骤合成了6,9-二（叔丁基）-1-甲基四唑并[1,5- a ]过im（1）。在1 K的丁腈基质中以77 K（λ= 351 nm）以及在Ar和Xe基质中以4.6 K（λ≥345 nm）辐照1时所记录的EPR光谱显示了六线高场信号（Δ米小号=±1），在丁腈中心在3350 G，用半场信号（Δ沿米小号=±2），其是用于三胞胎特性。对观测到的EPR谱的模拟给出了|的零场分裂参数的值。D / hc | / cm -1 = 0.0105，| E / hc | / cm -1= 0.0014的丁腈和| D / hc | / cm -1 = 0.0107，| E / hc | / cm -1＝ 0.0016，以Ar计。这些EPR参数与作为EPR谱图来源的双自由基5,8-二（叔丁基）-2-（N-甲基亚氨基）perimidine-1,3-diyl（3 2）一致。居里-外斯情节和UB3LYP和（14/

  DOI：

  10.1021/jo800589y

文献信息

• A Perimidine-Derived Non-Kekulé Triplet Diradical
  作者：Helmut Quast、Wolfgang Nüdling、Gerhard Klemm、Andreas Kirschfeld、Patrik Neuhaus、Wolfram Sander、David A. Hrovat、Weston Thatcher Borden

  DOI：10.1021/jo800589y

  日期：2008.7.1

  with a half-field signal (ΔmS = ± 2), which is characteristic for triplets. Simulation of the observed EPR spectra gave values for the zero-field splitting parameters of |D/hc|/cm−1 = 0.0105, |E/hc|/cm−1 = 0.0014 in butyronitrile and |D/hc|/cm−1 = 0.0107, |E/hc|/cm−1 = 0.0016 in Ar. These EPR parameters are consistent with the diradical 5,8-di(tert-butyl)-2-(N-methylimino)perimidine-1,3-diyl (32) as

  由萘分七个步骤合成了6,9-二（叔丁基）-1-甲基四唑并[1,5- a ]过im（1）。在1 K的丁腈基质中以77 K（λ= 351 nm）以及在Ar和Xe基质中以4.6 K（λ≥345 nm）辐照1时所记录的EPR光谱显示了六线高场信号（Δ米小号=±1），在丁腈中心在3350 G，用半场信号（Δ沿米小号=±2），其是用于三胞胎特性。对观测到的EPR谱的模拟给出了|的零场分裂参数的值。D / hc | / cm -1 = 0.0105，| E / hc | / cm -1= 0.0014的丁腈和| D / hc | / cm -1 = 0.0107，| E / hc | / cm -1＝ 0.0016，以Ar计。这些EPR参数与作为EPR谱图来源的双自由基5,8-二（叔丁基）-2-（N-甲基亚氨基）perimidine-1,3-diyl（3 2）一致。居里-外斯情节和UB3LYP和（14/