(R)-(-)-1-{(S)-2-[双(3,5-二-三氟甲基苯基)膦]二茂铁基}乙基二-3,5-二甲苯基膦

(R)-(-)-1-{(S)-2-[双(3,5-二-三氟甲基苯基)膦]二茂铁基}乙基二-3,5-二甲苯基膦 基本信息
CAS号 166172-63-0 分子式 C44H36F12FeP2
分子量 910.53000 精确质量  910.14500
PSA  27.18000 LogP  12.41510

基本信息 展开↓

CAS号:
166172-63-0
分子式:
C44H36F12FeP2
分子量:
910.53000
中文名称:
(R)-(-)-1-{(S)-2-[双(3,5-二-三氟甲基苯基)膦]二茂铁基}乙基二-3,5-二甲苯基膦
英文名称:
(R)-(-)-1-[(S)-2-(DI(3,5-BIS-TRIFLUOROMETHYLPHENYL)PHOSPHINO)FERROCENYL]ETHYLDI(3,5-DIMETHYLPHENYL)PHOSPHINE
中文别名:
(R)-(-)-1-{(S)-2-[双(3,5-二-三氟甲基苯基)膦]二茂铁基}乙基二-3,5-二甲苯基膦;
(R)-1-{(SP)-2-[双[3,5-双(三氟甲基)苯基]膦基]二茂铁基}乙基二(3,5-二甲苯基)膦;
(1R)-1-[双[3,5-双(三氟甲基)苯基]膦基]-2-[(1R)-1-[双(3,5-二甲苯基)膦基]乙基]二茂铁(符合 标准)
英文别名:
(R)-(-)-1-[(S)-2-(DI(3,5-BIS-TRIFLUOROMETHYLPHENYL)PHOSPHINO)FERROCENYL]ETHYLDI(3,5-DIMETHYLPHENYL)PHOSPHINE;
(R)-1-{(S)-2-[Bis[3,5-bis(trifluoromethyl)phenyl]phosphino]-ferrocenyl}ethyldi(3;
(R)-(-)-1-{(S)-2-[Bis(3,5-di-trifluoromethylphenyl)phosphino]ferrocenyl}ethyldi-3,5-xylylphosphine;
(R)-1-{(SP)-2-[Bis[3,5-bis(trifluoroMethyl)phenyl]phosphino]ferrocenyl}ethyldi(3,5-xylyl)phosphine;
(R)-1-{(S)-2-[Bi;
(R)-(-)-1-((S)-2-(Di(3,5-Bis-Trifluoromethylphenyl)Phosphino)Ferr;
(R)-(-)-1-((S)-2-(Di(3,5-bis-trifluoromethylphenyl)phosphino)ferrocenyl)ethyl-di-(3,5-dimethylphenyl)phosphine;
(R)-(-)-1-{(S)-2-[Bis(3,5-di-trifluoromethylphenyl)phosphino]ferrocenyl}ethyldi-3,5-xylylphosphine,min.
精确分子量/精确质量:
910.14500
极性分子表面积/PSA:
27.18000
油水分配系数/LogP:

LogP值指的是某物质在正辛醇/水两相体系中的分配系数的对数值,反映了物质在油水两相中的分配情况。其中、LogP值越大,说明该物质越亲油;反之,LogP值越小,则说明该物质越亲水。
InChI:
InChI=1/C39H31F12P2.C5H5.Fe/c1-21-9-22(2)12-30(11-21)52(31-13-23(3)10-24(4)14-31)25(5)34-7-6-8-35(34)53(32-17-26(36(40,41)42)15-27(18-32)37(43,44)45)33-19-28(38(46,47)48)16-29(20-33)39(49,50)51;1-2-4-5-3-1;/h6-20,25H,1-5H3;1-5H;/t25-;;/m0../s1

安全信息展开↓

危险类别码:
R36/37/38
安全说明:
S26
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。
:

MSDS 展开↓


Section 1: Product Identification
   Chemical Name:       (R)-(-)-1-{(S)-2-[Bis(3,5-di-trifluoromethylphenyl)phosphino]ferrocenyl}ethyldi-3,5-xylylphosphine, min. 97%    
   CAS Registry Number:       166172-63-0    
   Formula:       C44H36F12FeP2    
   EINECS Number:       None    
   Chemical Family:       organophosphine ligand    
   Synonym:       None    

Section 2: Composition and Information on Ingredients
   Ingredient       CAS Number       Percent       ACGIH (TWA)       OSHA (PEL)    
   Title Compound       166172-63-0       100%       2.5mg/m3 (as F)       2.5mg/m3 (as F)    

Section 3: Hazards Identification
   Emergency Overview:       Irritating to skin, and eyes. May be irritating to the respiratory tract. May be harmful if swallowed.    
   Primary Routes of Exposure:       Ingestion, eyes    
   Eye Contact:       Causes slight to mild irritation of the eyes.    
   Skin Contact:       Causes slight to mild irritation of the skin.    
   Inhalation:       May be irritating to the nose, mucous membranes and respiratory tract.    
   Ingestion:       No information available on the physiological effects of ingestion.    
   Acute Health Affects:       Irritating to skin and eyes. May be irritating to the respiratory tract.    
   Product contains fluorine which, under certain conditions of use, decomposition or metabolism, may generate
   Chronic Health Affects:       fluoride ion causing nausea, vomiting, labored breathing, hypocalcaemia, deterioration of bone and tooth    
   structure and kidney and liver damage.
   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:       not applicable    
   Autoignition Temperature:       none    
   Explosion Limits:       none    
   Extinguishing Medium:       carbon dioxide, foam or dry powder    
   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 and       If involved in a fire this material may emit toxic organic fumes and vapors of phosphorus pentoxide.    
   Decomposion Products:
   Unusual Fire or Explosion Hazards: No unusual fire or explosion hazards.

SECTION 6: Accidental Release Measures
   Small spills can be mixed with vermiculite, sodium carbonate or other suitable non combustible adsorbent and
   Spill and Leak Procedures:
   swept up.

SECTION 7: Handling and Storage
   Keep material in a tightly sealed container. Prolonged exposure to the air will result in degradation of the
   Handling and Storage:
   product. Handle and store material under an inert 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:       Material may form a fine dust. If possible, 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:       Material may form a fine dust. If possible, handle the material in an efficient fume hood.    
   Additional Protection:       No additional protection required.    

SECTION 9: Physical and Chemical Properties
   Color and Form:       orange pwdr.    
   Molecular Weight:       910.57    
   Melting Point:       no data    
   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 and moisture stable    
   Hazardous Polymerization:       no hazardous polymerization    
   Conditions to Avoid:       exposure to oxygen, contact with strong oxidizing agents    
   Incompatibility:       Oxidizing agents and halogens    
   Decomposition Products:       carbon dioxide, carbon monoxide, organic fumes, phosphorus oxides, fluoroorganics, and iron oxide.    

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展开↓

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:14

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0

7.重原子数量:59

8.表面电荷:0

9.复杂度:1050

10.同位素原子数量:0

11.确定原子立构中心数量:1

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:3

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