4`-异氰酸基-5`-硝基苯并-15-冠-5 | 83935-64-2

• 分子结构分类: 有机化合物 - 有机1,3-偶极化合物 - 烯丙基型1,3-偶极有机化合物
• 中文名称: 4`-异氰酸基-5`-硝基苯并-15-冠-5
• 英文名称: 2-Isocyanato-3-nitro-6,7,9,10,12,13,15,16-octahydro-5,8,11,14,17-pentaoxa-benzocyclopentadecene
• 英文别名: 4'-Isocyanato-5'-nitrobenzo-15-crown-5；17-isocyanato-18-nitro-2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-triene
• CAS: 83935-64-2
• 化学式: C₁₅H₁₈N₂O₈
• 分子量: 354.317
• InChiKey: JJEGVPFBHOQNKE-UHFFFAOYSA-N

物化性质

• 熔点：
  117°C
• 沸点：
  487.55°C (rough estimate)
• 密度：
  1.2903 (rough estimate)

计算性质

• 辛醇/水分配系数(LogP)：
  1.8
• 重原子数：
  25
• 可旋转键数：
  1
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.53
• 拓扑面积：
  121
• 氢给体数：
  0
• 氢受体数：
  9

SDS

Name:	4 -Isocyanato-5 -nitrobenzo-15-crown-5 99.5% Material Safety Data Sheet
Synonym:	4[-Isocyanato-5[-nitrobenzo-15-crown-
CAS:	83935-64-2

Section 1 - Chemical Product MSDS Name:4 -Isocyanato-5 -nitrobenzo-15-crown-5 99.5% Material Safety Data Sheet
Synonym:4[-Isocyanato-5[-nitrobenzo-15-crown-

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Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
83935-64-2	4'-Isocyanato-5'-nitrobenzo-15-crown-5	99.5	unlisted

Hazard Symbols: T
Risk Phrases: 23/24/25 36/37/38

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Section 3 - HAZARDS IDENTIFICATION
EMERGENCY OVERVIEW
Toxic by inhalation, in contact with skin and if swallowed.
Irritating to eyes, respiratory system and skin.The toxicological properties of this material have not been fully investigated.Toxic.
Potential Health Effects
Eye:
May cause eye irritation.
Skin:
May cause skin irritation.
Ingestion:
May cause irritation of the digestive tract. The toxicological properties of this substance have not been fully investigated.
Inhalation:
May cause respiratory tract irritation. The toxicological properties of this substance have not been fully investigated.
Chronic:
No information found.

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Section 4 - FIRST AID MEASURES
Eyes: Immediately 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. Wash clothing before reuse.
Ingestion:
Never give anything by mouth to an unconscious person. Get medical aid. Do NOT induce vomiting. If conscious and alert, rinse mouth and drink 2-4 cupfuls of milk or 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. During a fire, irritating and highly toxic gases may be generated by thermal decomposition or combustion.
Extinguishing Media:
Use water spray, dry chemical, carbon dioxide, or appropriate foam.

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Section 6 - ACCIDENTAL RELEASE MEASURES
General Information: Use proper personal protective equipment as indicated in Section 8.
Spills/Leaks:
Sweep up, then place into a suitable container for disposal. Avoid generating dusty conditions. Provide ventilation.

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Section 7 - HANDLING and STORAGE
Handling:
Wash thoroughly after handling. Remove contaminated clothing and wash before reuse. Use with adequate ventilation. Minimize dust generation and accumulation. Avoid contact with eyes, skin, and clothing. Avoid ingestion and inhalation.
Storage:
Store in a tightly closed container. Store in a cool, dry, well-ventilated area away from incompatible substances.

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Section 8 - EXPOSURE CONTROLS, PERSONAL PROTECTION
Engineering Controls:
Facilities storing or utilizing this material should be equipped with an eyewash facility and a safety shower. Use adequate ventilation to keep airborne concentrations low.
Exposure Limits CAS# 83935-64-2: Personal Protective Equipment Eyes: Wear appropriate protective eyeglasses or chemical safety goggles as described by OSHA's eye and face protection regulations in 29 CFR 1910.133 or European Standard EN166.
Skin:
Wear appropriate protective gloves to prevent skin exposure.
Clothing:
Wear appropriate protective clothing to prevent skin exposure.
Respirators:
A respiratory protection program that meets OSHA's 29 CFR 1910.134 and ANSI Z88.2 requirements or European Standard EN 149 must be followed whenever workplace conditions warrant respirator use.

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Section 9 - PHYSICAL AND CHEMICAL PROPERTIES

Physical State: Crystalline powder
Color: yellow
Odor: None reported.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 116.00 - 118.00 deg C
Autoignition Temperature: Not applicable.
Flash Point: Not applicable.
Explosion Limits, lower: Not available.
Explosion Limits, upper: Not available.
Decomposition Temperature: Not available.
Solubility in water: Not available.
Specific Gravity/Density: Not available.
Molecular Formula: C15H18N2O8
Molecular Weight: 354.29

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Section 10 - STABILITY AND REACTIVITY
Chemical Stability:
Stable under normal temperatures and pressures.
Conditions to Avoid:
Incompatible materials.
Incompatibilities with Other Materials:
Oxidizing agents.
Hazardous Decomposition Products:
Hydrogen cyanide, nitrogen oxides, carbon monoxide, irritating and toxic fumes and gases, carbon dioxide, nitrogen.
Hazardous Polymerization: Has not been reported.

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Section 11 - TOXICOLOGICAL INFORMATION
RTECS#:
CAS# 83935-64-2 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
4'-Isocyanato-5'-nitrobenzo-15-crown-5 - 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: II
IMO
Shipping Name: TOXIC SOLID, ORGANIC, N.O.S.
Hazard Class: 6.1
UN Number: 2811
Packing Group: II
RID/ADR
Shipping Name: TOXIC SOLID, ORGANIC, N.O.S.
Hazard Class: 6.1
UN Number: 2811
Packing group: II

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Section 15 - REGULATORY INFORMATION

European/International Regulations
European Labeling in Accordance with EC Directives
Hazard Symbols: T
Risk Phrases:
R 23/24/25 Toxic by inhalation, in contact with skin
and if swallowed.
R 36/37/38 Irritating to eyes, respiratory system
and skin.
Safety Phrases:
S 36/37/39 Wear suitable protective clothing, gloves
and eye/face protection.
WGK (Water Danger/Protection)
CAS# 83935-64-2: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 83935-64-2 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 83935-64-2 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：

  2,5-呋喃二甲醇 、 4`-异氰酸基-5`-硝基苯并-15-冠-5 在 三乙胺 作用下， 以 氯仿 为溶剂， 生成 [5-[(18-nitro-2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-yl)carbamoyloxymethyl]furan-2-yl]methyl N-(18-nitro-2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-yl)carbamate
  参考文献：
  名称：

  Agai, B.; Bitter, I.; Csongor, E., Acta Chimica Academiae Scientiarum Hungaricae, 1982, vol. 110, # 1, p. 29 - 34

  摘要：

  DOI：
• 作为产物：
  描述：

  苯并-15-冠醚-5 生成 4`-异氰酸基-5`-硝基苯并-15-冠-5
  参考文献：
  名称：

  Agai, B.; Bitter, I.; Csongor, E., Acta Chimica Academiae Scientiarum Hungaricae, 1982, vol. 110, # 1, p. 25 - 28

  摘要：

  DOI：

文献信息

• Toeke, Laszlo; Bitter, Istvan; Agai, Bela, Liebigs Annalen der Chemie, 1988, p. 349 - 354
  作者：Toeke, Laszlo、Bitter, Istvan、Agai, Bela、Csongor, Eva、Toth, Klara、et al.

  DOI：——

  日期：——
• AGAI, B.;BITTER, I.;CSONGOR, E.;TOKE, L., ACTA CHIM. ACAD. SCI. HUNG., 1982, 110, N 1, 25-28
  作者：AGAI, B.、BITTER, I.、CSONGOR, E.、TOKE, L.

  DOI：——

  日期：——
• AGAI, B.;BITTER, I.;CSONGOR, E.;TOKE, L., ACTA CHIM. ACAD. SCI. HUNG., 1982, 110, N 1, 29-33
  作者：AGAI, B.、BITTER, I.、CSONGOR, E.、TOKE, L.

  DOI：——

  日期：——
• TOKE, LASZLO;BITTER, ISTVAN;AGAI, BELA;CSONGOR, EVA;TOTH, KLARA;LINDNER, +, LIEBIGS ANN. CHEM.,(1988) N 4, 349-353
  作者：TOKE, LASZLO、BITTER, ISTVAN、AGAI, BELA、CSONGOR, EVA、TOTH, KLARA、LINDNER, +

  DOI：——

  日期：——
• Agai, B.; Bitter, I.; Csongor, E., Acta Chimica Academiae Scientiarum Hungaricae, 1982, vol. 110, # 1, p. 25 - 28
  作者：Agai, B.、Bitter, I.、Csongor, E.、Toeke, L.

  DOI：——

  日期：——