528521-89-3 ((S)-7,7'-双[二(3,5-二甲基苯基羟亚磷基))-1,1'-螺二氢茚,(S)-(-)-7,7'-BIS[DI(3,5-DIMETHYLPHENYL)PHOSPHINO]-2,2',3,3'-TETRAHYDRO-1,1'-SPIROBIINDANE)

CAS号:
528521-89-3
中文名称:
(S)-7,7'-双[二(3,5-二甲基苯基羟亚磷基))-1,1'-螺二氢茚
英文名称:
(S)-(-)-7,7'-BIS[DI(3,5-DIMETHYLPHENYL)PHOSPHINO]-2,2',3,3'-TETRAHYDRO-1,1'-SPIROBIINDANE
分子式:
C49H50P2
分子量:
700.868834972382

(S)-7,7'-双[二(3,5-二甲基苯基羟亚磷基))-1,1'-螺二氢茚(528521-89-3)名称与标识符

名称

中文别名:
(S)-7,7'-双[二(3,5-二甲基苯基)膦基]-1,1'-螺二氢茚;(S)-7,7 -双[二(3,5-二甲基苯基)膦基]-1,1 -螺二氢茚;(S)-7,7''-双[二(3,5-二甲基苯基)膦基]-1,1''-螺二氢茚;(S)-7,7′-双[二(3,5-二甲基苯基)膦基]-2,2′,3,3′-四氢-1,1′-螺二茚;(S)-7,7′-双[二(3,5-二甲基苯基羟亚磷基)]-1,1′-螺二氢茚;
英文别名:
(S)-(-)-7,7'-BIS[DI(3,5-DIMETHYLPHENYL)PHOSPHINO ]-2,2',3,3'-TETRAHYDRO-1,1'-SPIROBIINDANE;(R)-(+)-7,7'-BIS[DI(3,5-DIMETHYLPHENYL)PHOSPHINO]-2,2',3,3'-TETRAHYDRO-1,1'-SPIROBIINDANE;(R)-XYL-SDP;(S)-(-)-7,7'-BIS[DI(3,5-DIMETHYLPHENYL)PHOSPHINO]-2,2',3,3'-TETRAHYDRO-1,1'-SPIROBIINDANE;(S)-XYL-SDP;(S)-(-)-7,7'-Bis[di(3,5-dimethylphenyl)phosphino]-2;(R)-(+)-7,7'-Bis[di(3,5-dimethylphenyl)phosphino]-2,2',3,3'-tetrahydro-1,1'-spirobiindene;(S)-7,7'-Bis(bis(3,5-dimethylphenyl)phosphaneyl)-2,2',3,3'-tetrahydro-1,1'-spirobi[indene];[4'-bis(3,5-dimethylphenyl)phosphanyl-3,3'-spirobi[1,2-dihydroindene]-4-yl]-bis(3,5-dimethylphenyl)phosphane;J10012;AKOS015950864;917377-75-4;SCHEMBL1224820;J10011;MFCD08459343;(R)-Xyl-SDPne;(R)-(+)-7,7'-Bis[di(3,5-dimethylphenyl)phosphino]-1,1'-spirobiindane;528521-89-3;(S)-(-)-7,7\\'-BIS[DI(3,5-DIMETHYLPHENYL)PHOSPHINO]-2,2\\',3,3\\'-TETRAHYDRO-1,1\\'-SPIROBIINDANE;(R)-7,7'-Bis(bis(3,5-dimethylphenyl)phosphino)-2,2',3,3'-tetrahydro-1,1'-spirobi[indene];97%,98% ee;

标识符

MDL:
MFCD08459343
InChIKey:
AZSBNBQMIMQOPG-UHFFFAOYSA-N
Inchi:
1S/C49H50P2/c1-31-19-32(2)24-41(23-31)50(42-25-33(3)20-34(4)26-42)45-13-9-11-39-15-17-49(47(39)45)18-16-40-12-10-14-46(48(40)49)51(43-27-35(5)21-36(6)28-43)44-29-37(7)22-38(8)30-44/h9-14,19-30H,15-18H2,1-8H3
SMILES:
P(C1C=C(C)C=C(C)C=1)(C1C=C(C)C=C(C)C=1)C1=CC=CC2CCC3(C4C(=CC=CC=4CC3)P(C3C=C(C)C=C(C)C=3)C3C=C(C)C=C(C)C=3)C=21

(S)-7,7'-双[二(3,5-二甲基苯基羟亚磷基))-1,1'-螺二氢茚(528521-89-3)物化性质

实验特性

  • LogP : 9.84870
  • PSA : 27.18000
  • 熔点 : >300 °C
  • 颜色与性状 : 无可用
  • 溶解性 : 无可用
  • 敏感性 : air sensitive
  • 比旋光度 : -83° (c 0.53, CH2Cl2)
  • 光学活性 : [α]22/D −62.0°, c = 1 in chloroform

计算特性

  • 精确分子量 : 700.33900
  • 氢键供体数量 : 0
  • 氢键受体数量 : 0
  • 可旋转化学键数量 : 6
  • 同位素质量 : 700.33877559g/mol
  • 重原子数量 : 51
  • 复杂度 : 967
  • 同位素原子数量 : 0
  • 确定原子立构中心数量 : 0
  • 不确定原子立构中心数量 : 0
  • 确定化学键立构中心数量 : 0
  • 不确定化学键立构中心数量 : 0
  • 共价键单元数量 : 1
  • 疏水参数计算参考值(XlogP) : 13.1
  • 互变异构体数量 : 无
  • 表面电荷 : 0
  • 拓扑分子极性表面积 : 0Ų

(S)-7,7'-双[二(3,5-二甲基苯基羟亚磷基))-1,1'-螺二氢茚(528521-89-3)安全信息

(S)-7,7'-双[二(3,5-二甲基苯基羟亚磷基))-1,1'-螺二氢茚(528521-89-3)海关数据

海关编码:
29319090

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(S)-7,7'-双[二(3,5-二甲基苯基羟亚磷基))-1,1'-螺二氢茚(528521-89-3) MSDS

基础信息


Section 1: Product Identification
   (S)-(-)-7,7'-Bis[di(3,5-dimethylphenyl)phosphino]-2,2',3,3'-tetrahydro-1,1'-spirobiindane, min. 97% (S)-Xyl-SDP
   Chemical Name:
   CAS Registry Number:       528521-89-3    
   Formula:       C49H50P2    
   EINECS Number:       none    
   Chemical Family:       phosphine ligand    
   Synonym:       (S)-(-)-7,7'-Bis[di(3,5-dimethylphenyl)phosphano]-2,2',3,3' -tetrahydro-1,1'-spirobiindane; (S)-Xyl-SDP    

Section 2: Composition and Information on Ingredients
   Ingredient       CAS Number       Percent       ACGIH (TWA)       OSHA (PEL)    
   Title compound       528521-89-3       100%       no data       no data    

Section 3: Hazards Identification
   Emergency Overview:       Irritating to skin, eyes and respiratory tract.    
   Primary Routes of Exposure:       Ingestion, inhalation, skin, eyes    
   Eye Contact:       Causes irritation to eyes    
   Skin Contact:       Causes irritation to 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:       none    
   Autoignition Temperature:       none    
   Explosion Limits:       none    
   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 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 unususal 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
   Store in a tightly sealed container. Keep in a cool, dry place. Prolonged exposure to the atmosphere will result
   Handling and Storage:
   in degradation of the material.

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:       colorless oil    
   Molecular Weight:       700.87    
   Melting Point:       no data    
   Boiling Point:       no data    
   Vapor Pressure:       no data    
   Specific Gravity:       no data    
   Odor:       not determined    
   Solubility in Water:       insoluble    

SECTION 10: Stability and Reactivity
   Stability:       air sensitive    
   Hazardous Polymerization:       no hazardous polymerization    
   Conditions to Avoid:       extended exposure to air and acids    
   Incompatibility:       oxidizing agents    
   Decomposition Products:       carbon monoxide, carbon dioxide, phosphorus pentoxide, nitrogen and nitrogen oxides, 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