(S)-1-(二苯基磷酸)-2-[(S)-4-异丙基恶唑啉-2-基]二茂铁

(S)-1-(二苯基磷酸)-2-[(S)-4-异丙基恶唑啉-2-基]二茂铁 基本信息
CAS号 163169-10-6 分子式 C28H28FeNOP
分子量 481.34700 精确质量  481.12600
PSA  22.82000 LogP  5.85780

等价的CAS号:

1065474-88-5,541540-70-9,163169-29-7,163169-10-6,544697-49-6

基本信息 展开↓

CAS号:
163169-10-6
3D弹球模型:
立即前往扯扯看
分子式:
C28H28FeNOP
分子量:
481.34700
中文名称:
(S)-1-(二苯基磷酸)-2-[(S)-4-异丙基恶唑啉-2-基]二茂铁
英文名称:
cyclopenta-1,3-diene,diphenyl-[2-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]cyclopenta-2,4-dien-1-yl]phosphane,iron(2+)
中文别名:
(S)-1-(二苯基磷酸)-2-[(S)-4-异丙基恶唑啉-2-基]二茂铁;
(S)-1-(二苯基膦基)-2-[(S)-4-异丙基恶唑啉-2-基]二茂铁;
(2R)-1-[(4S)-4,5-二氢-4-(1-甲基乙基)-2-噁唑基]-2-(二苯基膦)二茂铁
英文别名:
cyclopenta-1,3-diene,diphenyl-[2-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]cyclopenta-2,4-dien-1-yl]phosphane,iron(2+);
(S,S)-ip-FOXAP;
(R,R)-iPr-Foxap;
D3822
精确分子量/精确质量:
481.12600
极性分子表面积/PSA:
22.82000
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:
The Key: QBVUAVSTWGOOOJ-GHVWMZMZSA-N

MSDS 展开↓


Section I.Chemical Product and Company Identification
    Chemical Name        (S)-1-(Diphenylphosphino)-    
    2-[(S)-4-isopropyloxazolin-2-yl]ferrocene
    Portland OR
    Synonym        Ferrocene, 1-[(4S)-4,5-dihydro-    
    4-(1-methylethyl)-2-oxazolyl]-2-(diphenylphosphino)-,
    (2R)- (CA INDEX NAME); (S,S)-ip-FOXAP
    Chemical Formula        C28H28FeNOP    
    CAS Number        163169-10-6    

Section II.        Composition and Information on Ingredients    
    Toxicology Data
    Chemical Name        CAS Number Percent (%)        TLV/PEL    
    Min. 96.0 Not available.        Not available.    
    (S)-1-(Diphenylphosphino)-        163169-10-6    
    2-[(S)-4-isopropyloxazolin-2-yl]ferrocene
    (GC,T)

Section III. Hazards Identification
    Acute Health Effects        No specific information is available in our data base regarding the toxic effects of this material for humans. However,    
    exposure to any chemical should be kept to a minimum. Skin and eye contact may result in irritation. May be harmful if
    inhaled or ingested. Always follow safe industrial hygiene practices and wear proper protective equipment when handling
    this compound.
    Chronic Health Effects        CARCINOGENIC EFFECTS : Not available.    
    MUTAGENIC EFFECTS : Not available.
    TERATOGENIC EFFECTS : Not available.
    DEVELOPMENTAL TOXICITY: Not available.
    Repeated or prolonged exposure to this compound is not known to aggravate existing medical conditions.

Section IV.        First Aid Measures    
    Eye Contact        Check for and remove any contact lenses. In case of contact, immediately flush eyes with plenty of water for at least 15    
    minutes. Get medical attention.
    Skin Contact        In case of contact, immediately flush skin with plenty of water. Remove contaminated clothing and shoes. Wash clothing    
    before reuse. Thoroughly clean shoes before reuse. Get medical attention.
    If the victim is not breathing, perform mouth-to-mouth resuscitation. Loosen tight clothing such as a collar, tie, belt or
    Inhalation
    waistband. If breathing is difficult, oxygen can be administered. Seek medical attention if respiration problems do not
    improve.
    INDUCE VOMITING by sticking finger in throat. Lower the head so that the vomit will not reenter the mouth and throat.
    Ingestion
    Loosen tight clothing such as a collar, tie, belt or waistband. If the victim is not breathing, perform mouth-to-mouth
    resuscitation. Examine the lips and mouth to ascertain whether the tissues are damaged, a possible indication that the toxic
    material was ingested; the absence of such signs, however, is not conclusive.

Section V.        Fire and Explosion Data    
    Not available.
    May be combustible at high temperature.        Auto-Ignition    
    Flammability
    Flash Points        Flammable Limits        Not available.    
    Not available.
    These products are toxic carbon oxides (CO, CO2), nitrogen oxides (NO, NO2). Some metallic oxides, phosphates.
    Combustion Products
    Fire Hazards        Not available.    
    Risks of explosion of the product in presence of mechanical impact: Not available.
    Explosion Hazards
    Risks of explosion of the product in presence of static discharge: Not available.
    Fire Fighting Media
    SMALL FIRE: Use DRY chemical powder.
    LARGE FIRE: Use water spray, fog or foam. DO NOT use water jet.
    and Instructions
    Consult with local fire authorities before attempting large scale fire-fighting operations.
    Continued on Next Page
    (S)-1-(Diphenylphosphino)-
    2-[(S)-4-isopropyloxazolin-2-yl]ferrocene

Section VI.        Accidental Release Measures    
    Spill Cleanup        Use a shovel to put the material into a convenient waste disposal container. Finish cleaning the spill by rinsing any    
    contaminated surfaces with copious amounts of water. Consult federal, state, and/or local authorities for assistance on
    Instructions
    disposal.

Section VII. Handling and Storage
    Keep away from heat. Mechanical exhaust required. When not in use, tightly seal the container and store in a dry, cool
    Handling and Storage
    place. Avoid excessive heat and light. Do not breathe dust.
    Information
    Always store away from incompatible compounds such as oxidizing agents.

Section VIII. Exposure Controls/Personal Protection
    Engineering Controls        Use process enclosures, local exhaust ventilation, or other engineering controls to keep airborne levels below recommended    
    exposure limits. If user operations generate dust, fume or mist, use ventilation to keep exposure to airborne contaminants
    below the exposure limit.
    Personal Protection        Splash goggles. Lab coat. Dust respirator. Boots. Gloves. Suggested protective clothing might not be sufficient; consult a    
    specialist BEFORE handling this product. Be sure to use a MSHA/NIOSH approved respirator or equivalent.
    Exposure Limits        Not available.    

Section IX. Physical and Chemical Properties
    Solid. (Light yellow ~ reddish-yellow,        Solubility    
    Physical state @ 20°C        Not available.    
    crystal ~ powder.)
    Not available.
    Specific Gravity
    Molecular Weight        481.35        Partition Coefficient    
    Not available.
    Boiling Point        Not available.        Vapor Pressure        Not applicable.    
    160°C (320°F)        Not available.    
    Melting Point        Vapor Density    
    Refractive Index        Not available.        Volatility        Not available.    
    Not available.        Not available.    
    Critical Temperature        Odor    
    Viscosity        Not available.        Taste        Not available.    

Section X.        Stability and Reactivity Data    

This material is stable if stored under proper conditions. (See Section VII for instructions)
    Stability
    Conditions of Instability        Avoid excessive heat and light.    
    Incompatibilities
    Reactive with oxidizing agents.

Section XI. Toxicological Information
    Not available.
    RTECS Number
    Eye Contact. Ingestion. Inhalation.
    Routes of Exposure
    Not available.
    Toxicity Data
    Chronic Toxic Effects        CARCINOGENIC EFFECTS : Not available.    
    MUTAGENIC EFFECTS : Not available.
    TERATOGENIC EFFECTS : Not available.
    DEVELOPMENTAL TOXICITY: Not available.
    Repeated or prolonged exposure to this compound is not known to aggravate existing medical conditions.
    No specific information is available in our data base regarding the toxic effects of this material for humans. However,
    Acute Toxic Effects
    exposure to any chemical should be kept to a minimum. Skin and eye contact may result in irritation. May be harmful if
    inhaled or ingested. Always follow safe industrial hygiene practices and wear proper protective equipment when handling this
    compound.

Section XII.        Ecological Information    
    Ecotoxicity        Not available.    
    Environmental Fate        Not available.    
    Continued on Next Page
    (S)-1-(Diphenylphosphino)-
    2-[(S)-4-isopropyloxazolin-2-yl]ferrocene

Section XIII. Disposal Considerations
    Recycle to process, if possible. Consult your local regional authorities. You may be able to dissolve or mix material with a
    Waste Disposal
    combustible solvent and burn in a chemical incinerator equipped with an afterburner and scrubber system. Observe all
    federal, state and local regulations when disposing of the substance.

Section XIV. Transport Information
    DOT Classification        Not a DOT controlled material (United States).    
    Not applicable.
    PIN Number
    Proper Shipping Name        Not applicable.    
    Not applicable.
    Packing Group (PG)
    DOT Pictograms

Section XV. Other Regulatory Information and Pictograms
    TSCA Chemical Inventory        This product is NOT on the EPA Toxic Substances Control Act (TSCA) inventory. The following notices are required by 40    
    CFR 720.36 (C) for those products not on the inventory list:
    (EPA)
    (i) These products are supplied solely for use in research and development by or under the supervision of a technically
    qualified individual as defined in 40 CFR 720.0 et sec.
    (ii) The health risks of these products have not been fully determined. Any information that is or becomes available will be
    supplied on an MSDS sheet.
    WHMIS Classification        Not controlled under WHMIS (Canada).    
    (Canada)
    EINECS Number (EEC)        Not available.    
    EEC Risk Statements        Not available.    


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:4

4.可旋转化学键数量:5

5.互变异构体数量:无

6.拓扑分子极性表面积21.6

7.重原子数量:32

8.表面电荷:0

9.复杂度:534

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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