4',4''(5'')-二叔丁基二苯并

  • 基本信息
  • 物化性质
  • 安全信息
  • 毒理性
  • MSDS
  • 结构与计算化学

4',4''(5'')-二叔丁基二苯并 基本信息

中文名称:
4',4''(5'')-二叔丁基二苯并 
中文别名:
4’,4’’(5’’)-二叔丁基二苯并;
4',4''(5'')-二叔丁基二苯并18冠;
4',4''(5'')-二叔丁基二苯并;
4',4''(5'')-二叔丁基二苯并18冠6;
二叔丁基二苯并 
英文名称:
Dibenzo[b,k][1,4,7,10,13,16]hexaoxacyclooctadecin,2,13(or 2,14)-bis(1,1-dimethylethyl)-6,7,9,10,17,18,20,21-octahydro-
英文别名:
4',4''(5'')-DI-TERT-BUTYLDIBENZO-18-CROWN-6;
4,4'-Di-tert-butyldibenzo-18-crown-6;
4,45-Di-tert.-butylbenzo-18-crown-6,mixture of isomers;
AR,AR'-DI-TERT-BUTYLDIBENZO-18-CROWN-6 
CAS No.:
29471-17-8
分 子 式:

C28H40O6

分 子 量:
472.62
精确分子量:
472.28200
PSA:
55.38000
MDL:
MFCD00068541
InChI:
InChI=1/C28H40O6/c1-27(2,3)21-7-9-23-25(19-21)33-17-13-30-14-18-34-26-20-22(28(4,5)6)8-10-24(26)32-16-12-29-11-15-31-23/h7-10,19-20H,11-18H2,1-6H3
危险品标志:


IrritantXi

风险术语:

R36/37/38

安全术语:
S26;S36
分子结构式:
SDS:
查看

4',4''(5'')-二叔丁基二苯并 物化性质

外观与性状:
白色粉末
密度:
1.03g/cm3
熔点:
112-116ºC
沸点:
567.2ºC at 760 mmHg
闪点:
216.5ºC
折射率:
1.489
蒸汽压:
2.7E-12mmHg at 25°C
存储条件/存储方法:

保持贮藏器密封、储存在阴凉、干燥的地方,确保工作间有良好的通风或排气装置

稳定性相关:

如果遵照规格使用和储存则不会分解,未有已知危险反应

其它信息:

1.         性状:茶色粉末

2.         密度(g/mL,20):未确定

3.         相对蒸汽密度(g/mL,空气=1):未确定

4.         熔点(ºC):112-116

5.         沸点(ºC,常压):未确定

6.         沸点(ºC, KPa):未确定

7.         折射率:未确定

8.         闪点(ºC):未确定

9.         比旋光度(º):未确定

10.      自燃点或引燃温度(ºC):未确定

11.      蒸气压(Pa,20ºC):未确定

12.      饱和蒸气压(KPa,25ºC):未确定

13.      燃烧热(KJ/mol):未确定

14.      临界温度(ºC):未确定

15.      临界压力(KPa):未确定

16.      油水(辛醇/水)分配系数的对数值:未确定

17.      爆炸上限(%,V/V):未确定

18.      爆炸下限(%,V/V):未确定

19.     溶解性:未确定

4',4''(5'')-二叔丁基二苯并 安全信息

包装等级:
III
风险类别:
6.1
危险类别码:
R20/21/22;R36/37/38
安全说明:
S26-S36/37/39
安全标志:
S26:万一接触眼睛,立即使用大量清水冲洗并送医诊治。
S36:穿戴合适的防护服装。
危险标志:
Xn:Harmful;

4',4''(5'')-二叔丁基二苯并 毒理性

CHEMICAL IDENTIFICATION

RTECS NUMBER :
HP5386500
CHEMICAL NAME :
Dibenzo(b,k)(1,4,7,10,13,16)hexaoxacyclooctadecin, 6,7,9,10,17,18,20,21-octahydro- 2,13(or 2,14)-bis(1,1-dimethylethyl)-
CAS REGISTRY NUMBER :
29471-17-8
LAST UPDATED :
199109
DATA ITEMS CITED :
2
MOLECULAR FORMULA :
C28-H40-O6
MOLECULAR WEIGHT :
472.68

HEALTH HAZARD DATA

ACUTE TOXICITY DATA

TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Intraperitoneal
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
35 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
PCJOAU Pharmaceutical Chemistry Journal (English Translation). Translation of KHFZAN. (Plenum Pub. Corp., 233 Spring St., New York, NY 10013) No.1- 1967- Volume(issue)/page/year: 23,402,1989
毒理学数据:

1、   急性毒性:小鼠腹腔LD5035mg/kg

生态数据:

若无政府许可,勿将材料排入周围环境。

4',4''(5'')-二叔丁基二苯并 MSDS

Name: 4 4 (5 )-Di-tert-Butyldibenzo-18-Crown-6 Material Safety Data Sheet
Synonym: None Known
CAS: 29471-17-8
Section 1 - Chemical Product   MSDS Name:4 4 (5 )-Di-tert-Butyldibenzo-18-Crown-6 Material Safety Data Sheet
Synonym:None Known

Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS
CAS# Chemical Name content EINECS#
29471-17-8 4',4''(5'')-Di-tert-Butyldibenzo-18-Cr ca. 100 unlisted
Hazard Symbols: XN
Risk Phrases: 20/21/22 36/37/38

Section 3 - HAZARDS IDENTIFICATION
  EMERGENCY OVERVIEW
Harmful 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:
Causes eye irritation. May cause chemical conjunctivitis.
Skin:
Causes skin irritation. Harmful if absorbed through the skin.
Ingestion:
Harmful if swallowed. May cause gastrointestinal irritation with nausea, vomiting and diarrhea.
Inhalation:
Harmful if inhaled. Causes respiratory tract irritation. Can produce delayed pulmonary edema.
Chronic:
Effects may be delayed.

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. Wash mouth out with 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. Do NOT use mouth-to-mouth resuscitation.
Notes to Physician:
Treat symptomatically and supportively.

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 chemical foam.

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. Clean up spills immediately, observing precautions in the Protective Equipment section. Avoid generating dusty conditions.
Provide ventilation.

Section 7 - HANDLING and STORAGE
  Handling:
Minimize dust generation and accumulation. Avoid breathing dust, vapor, mist, or gas. Avoid contact with eyes, skin, and clothing.
Keep container tightly closed. Avoid ingestion and inhalation. Use with adequate ventilation. Wash clothing before reuse.
Storage:
Store in a cool, dry place. Store in a tightly closed container.

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# 29471-17-8: 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: Powder
Color: tan
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 112 - 116 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: C28H40O6
Molecular Weight: 472.2764

Section 10 - STABILITY AND REACTIVITY
  Chemical Stability:
Not currently available.
Conditions to Avoid:
Incompatible materials, dust generation.
Incompatibilities with Other Materials:
Oxidizing agents, strong acids.
Hazardous Decomposition Products:
Carbon monoxide, carbon dioxide.
Hazardous Polymerization: Has not been reported

Section 11 - TOXICOLOGICAL INFORMATION
  RTECS#:
CAS# 29471-17-8: HP5386500 LD50/LC50:
Not available.
Carcinogenicity:
4',4''(5'')-Di-tert-Butyldibenzo-18-Crown-6 - Not listed by ACGIH, IARC, or NTP.
Other:
See actual entry in RTECS for complete information.

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
Not regulated as a hazardous material.
IMO
Not regulated as a hazardous material.
RID/ADR
Not regulated as a hazardous material.

Section 15 - REGULATORY INFORMATION
 
European/International Regulations
European Labeling in Accordance with EC Directives
Hazard Symbols: XN
Risk Phrases:
R 20/21/22 Harmful by inhalation, in contact with
skin and if swallowed.
R 36/37/38 Irritating to eyes, respiratory system
and skin.
Safety Phrases:
S 26 In case of contact with eyes, rinse immediately
with plenty of water and seek medical advice.
S 36/37/39 Wear suitable protective clothing, gloves
and eye/face protection.
WGK (Water Danger/Protection)
CAS# 29471-17-8: No information available.
Canada
CAS# 29471-17-8 is listed on Canada's NDSL List.
CAS# 29471-17-8 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 29471-17-8 is listed on the TSCA inventory.


SECTION 16 - ADDITIONAL INFORMATION
N/A

4',4''(5'')-二叔丁基二苯并 分子结构与计算化学数据

计算化学数据

1.疏水参数计算参考值(XlogP):无

2.氢键供体数量:0

3.氢键受体数量:6

4.可旋转化学键数量:2

5.互变异构体数量:无

6.拓扑分子极性表面积55.4

7.重原子数量:34

8.表面电荷:0

9.复杂度:518

10.同位素原子数量:0

11.确定原子立构中心数量:0

12.不确定原子立构中心数量:0

13.确定化学键立构中心数量:0

14.不确定化学键立构中心数量:0

15.共价键单元数量:1

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