1,4'-Bi-1H-pyrazole,5-[bis(1,1-dimethylethyl)phosphino]-1',3',5'-triphenyl-

物化性质

熔点：

169-173ºC

沸点：

652.686ºC at 760 mmHg

闪点：

348.532ºC

安全信息

熔点：

169-173ºC

沸点：

652.686ºC at 760 mmHg

闪点：

348.532ºC

MSDS

Section 1: Product Identification
Chemical Name:5-(Di-t-butylphosphino)-1',3',5'-triphenyl-1,4'-bi-1H-pyrazole, min. 95% t-Bu-BippyPhos
CAS Registry Number:894086-00-1
Formula:C32H35N4P
EINECS Number:none
Chemical Family:organophosphine salt
Synonym:y-Bu-BippyPhos; 5-(Di-tert-butyl-phosphanyl)-1',3',5'-triphenyl-1'H-[1,4']bipyrazolyl
Section 2: Composition and Information on Ingredients
IngredientCAS NumberPercentACGIH (TWA)OSHA (PEL)
Title compound894086-00-1100%no datano data
Section 3: Hazards Identification
Emergency Overview:Irritating to skin, eyes and respiratory tract.
Primary Routes of Exposure:Ingestion, inhalation
Eye Contact:Causes slight to mild irritation of the eyes.
Skin Contact:Causes slight to mild irritation of the skin.
Inhalation:Irritating to the nose, mucous membranes and respiratory tract.
Ingestion:No information available on the physiological effects of ingestion. May be harmful if swallowed.
Acute Health Affects:Irritating to skin, eyes and respiratory tract.
Chronic Health Affects:No information on long-term chronic effects.
NTP:No
IARC:No
OSHA:No
SECTION 4: First Aid Measures
Immediately flush the eyes with copious amounts of water for at least 10-15 minutes. A victim may need
Eye Exposure:
assistance in keeping their eye lids open. Get immediate medical attention.
Wash the affected area with water. Remove contaminated clothes if necessary. Seek medical assistance if
Skin Exposure:
irritation persists.
Remove the victim to fresh air. Closely monitor the victim for signs of respiratory problems, such as difficulty
Inhalation:
in breathing, coughing, wheezing, or pain. In such cases seek immediate medical assistance.
Seek medical attention immediately. Keep the victim calm. Give the victim water (only if conscious). Induce
Ingestion:
vomiting only if directed by medical personnel.
SECTION 5: Fire Fighting Measures
Flash Point:no data
Autoignition Temperature:no data
Explosion Limits:no data
Extinguishing Medium:carbon dioxide, dry powder or foam
If this product is involved in a fire, fire fighters should be equipped with a NIOSH approved positive pressure
Special Fire Fighting Procedures:
self-contained breathing apparatus and full protective clothing.
Hazardous Combustion andIf involved in a fire this material may emit irritating fumes.
Decomposion Products:
Unusual Fire or Explosion Hazards: No unusual fire or explosion hazards.
SECTION 6: Accidental Release Measures
Spill and Leak Procedures:Small spills can be mixed with vermiculite or sodium carbonate and swept up.
SECTION 7: Handling and Storage
The material will degrade on prolonged exposure to air. Store in a tightly sealed container under an inert
Handling and Storage:
atmosphere of nitrogen or argon.
SECTION 8: Exposure Controls and Personal Protection
Eye Protection:Always wear approved safety glasses when handling a chemical substance in the laboratory.
Skin Protection:Wear protective clothing and gloves.
Ventilation:Handle the material in an efficient fume hood.
If ventilation is not available a respirator should be worn. The use of respirators requires a Respirator
Respirator:
Protection Program to be in compliance with 29 CFR 1910.134.
Ventilation:Handle the material in an efficient fume hood.
Additional Protection:No additional protection required.
SECTION 9: Physical and Chemical Properties
Color and Form:white powder
Molecular Weight:506.62
Melting Point:169-173°
Boiling Point:no data
Vapor Pressure:no data
Specific Gravity:no data
Odor:none
Solubility in Water:insoluble
SECTION 10: Stability and Reactivity
Stability:air sensitive
Hazardous Polymerization:no hazardous polymerization
Conditions to Avoid:prolonged exposure to air
Incompatibility:strong oxidizing agents
Decomposition Products:carbon monoxide, carbon dioxide, phosphorus oxides and organic fumes
SECTION 11: Toxicological Information
RTECS Data:No information available in the RTECS files.
Carcinogenic Effects:no data
Mutagenic Effects:no data
Tetratogenic Effects:no data
SECTION 12: Ecological Information
Ecological Information:No information available
SECTION 13: Disposal Considerations
Disposal:Dispose of according to local, state and federal regulations.
SECTION 14: Transportation
Shipping Name (CFR):Non-hazardous
Hazard Class (CFR):NA
Additional Hazard Class (CFR):NA
Packaging Group (CFR):NA
UN ID Number (CFR):NA
Shipping Name (IATA):Non-hazardous
Hazard Class (IATA):NA
Additional Hazard Class (IATA):NA
Packaging Group (IATA):NA
UN ID Number (IATA):NA
SECTION 15: Regulatory Information
TSCA:Not listed in the TSCA inventory
SARA (Title 313):Title compound not listed
Second Ingredient:none
SECTION 16 - ADDITIONAL INFORMATION
N/A

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）:7.1

2.氢键供体数量:0

3.氢键受体数量:2

4.可旋转化学键数量:7

5.互变异构体数量:无

6.拓扑分子极性表面积:35.6

7.重原子数量:37

8.表面电荷:0

9.复杂度:697

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