4-异氰酸苯并-15-冠-5 | 83935-62-0

• 分子结构分类: 有机化合物 - 有机氧化合物
• 中文名称: 4-异氰酸苯并-15-冠-5
• 中文别名: 4'-异氰酸苯并-15-冠-5
• 英文名称: 2-Isocyanato-6,7,9,10,12,13,15,16-octahydro-5,8,11,14,17-pentaoxa-benzocyclopentadecene
• 英文别名: 4'-Isocyanatobenzo-15-crown-5；17-isocyanato-2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-triene
• CAS: 83935-62-0
• 化学式: C₁₅H₁₉NO₆
• 分子量: 309.319
• InChiKey: YJNIAJAKNITJDO-UHFFFAOYSA-N

物化性质

• 熔点：
  35-39 °C
• 沸点：
  449.6°C (rough estimate)
• 密度：
  1.2039 (rough estimate)
• 稳定性/保质期：
  遵照规定使用和储存，则不会发生分解。

计算性质

• 辛醇/水分配系数(LogP)：
  1.2
• 重原子数：
  22
• 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：
  75.6
• 氢给体数：
  0
• 氢受体数：
  7

安全信息

• 危险品标志：
  Xi
• 安全说明：
  S26,S37/39
• 危险类别码：
  R36/37/38
• 储存条件：
  存于阴凉干燥处。

SDS

Name:	4 -Isocyanatobenzo-15-Crown-5 99% Material Safety Data Sheet
Synonym:
CAS:	83935-62-0

Section 1 - Chemical Product MSDS Name:4 -Isocyanatobenzo-15-Crown-5 99% Material Safety Data Sheet
Synonym:

---

Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
83935-62-0	4'-Isocyanatobenzo-15-Crown-5	99	unlisted

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

---

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.
Potential Health Effects
Eye:
May cause eye irritation. The toxicological properties of this material have not been fully investigated.
Skin:
May cause skin irritation. The toxicological properties of this material have not been fully investigated.
Ingestion:
May cause gastrointestinal irritation with nausea, vomiting and diarrhea. 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.

---

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 immediately.
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:
If victim is conscious and alert, give 2-4 cupfuls of milk or water.
Never give anything by mouth to an unconscious person. Get medical aid immediately.
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:

---

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 agent most appropriate to extinguish fire. Use water spray, dry chemical, carbon dioxide, or appropriate foam.

---

Section 6 - ACCIDENTAL RELEASE MEASURES
General Information: Use proper personal protective equipment as indicated in Section 8.
Spills/Leaks:
Clean up spills immediately, observing precautions in the Protective Equipment section. Sweep up or absorb material, then place into a suitable clean, dry, closed container for disposal. Provide ventilation.

---

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

---

Section 8 - EXPOSURE CONTROLS, PERSONAL PROTECTION
Engineering Controls:
Use adequate ventilation to keep airborne concentrations low.
Exposure Limits CAS# 83935-62-0: 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:
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.

---

Section 9 - PHYSICAL AND CHEMICAL PROPERTIES

Physical State: Mass
Color: slightly yellow
Odor: None reported.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 37.00 - 39.00 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: C15H19NO6
Molecular Weight: 309.29

---

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.

---

Section 11 - TOXICOLOGICAL INFORMATION
RTECS#:
CAS# 83935-62-0 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
4'-Isocyanatobenzo-15-Crown-5 - Not listed by ACGIH, IARC, or NTP.

---

Section 12 - ECOLOGICAL INFORMATION

---

Section 13 - DISPOSAL CONSIDERATIONS
Dispose of in a manner consistent with federal, state, and local regulations.

---

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

---

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 28A After contact with skin, wash immediately with
plenty of water.
S 36/37/39 Wear suitable protective clothing, gloves
and eye/face protection.
S 37 Wear suitable gloves.
S 45 In case of accident or if you feel unwell, seek
medical advice immediately (show the label where
possible).
WGK (Water Danger/Protection)
CAS# 83935-62-0: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 83935-62-0 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 83935-62-0 is not listed on the TSCA inventory.
It is for research and development use only.

---

SECTION 16 - ADDITIONAL INFORMATION
N/A

反应信息

• 作为反应物：
  描述：

  2-吗啉乙醇 、 4-异氰酸苯并-15-冠-5 以 二氯甲烷 为溶剂， 反应 2.0h， 生成 (6,7,9,10,12,13,15,16-Octahydro-5,8,11,14,17-pentaoxa-benzocyclopentadecen-2-yl)-carbamic acid 2-morpholin-4-yl-ethyl ester
  参考文献：
  名称：

  Toeke, Laszlo; Bitter, Istvan; Agai, Bela, Liebigs Annalen der Chemie, 1988, p. 349 - 354

  摘要：

  DOI：
• 作为产物：
  描述：

  苯并-15-冠醚-5 以 氯苯 为溶剂， 生成 4-异氰酸苯并-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

• Cytotoxic agents and conjugates thereof
  申请人：POLYTHERICS LIMITED

  公开号：US10654873B2

  公开（公告）日：2020-05-19

  Provided herein are novel maytansinoid compounds of general formula I. Also provided herein are conjugates comprising the compounds linked to a binding protein via a linker, and conjugating reagents comprising the compounds attached via a linker to at least one functional group capable of reacting with a binding protein. Also provided herein are pharmaceutical compositions comprising the compounds and conjugates, therapeutic methods and uses involving the compounds and conjugates, for example in cancer therapy, and novel synthetic processes.

  本文提供了通式 I 的新型 maytansinoid 化合物。本文还提供了包含通过连接体与结合蛋白连接的化合物的共轭物，以及包含通过连接体与至少一个能与结合蛋白反应的官能团连接的化合物的共轭试剂。本文还提供了包含化合物和共轭物的药物组合物、涉及化合物和共轭物的治疗方法和用途（例如在癌症治疗中）以及新型合成工艺。
• Agai, B.; Bitter, I.; Csongor, E., Acta Chimica Academiae Scientiarum Hungaricae, 1982, vol. 110, # 1, p. 29 - 34
  作者：Agai, B.、Bitter, I.、Csongor, E.、Toeke, L.

  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：——