Α,Β,Γ,Δ-四(1-甲基吡啶嗡-4-基)卟吩对甲苯磺酸盐

Α,Β,Γ,Δ-四(1-甲基吡啶嗡-4-基)卟吩对甲苯磺酸盐 基本信息
CAS号 36951-72-1 分子式 C72H66N8O12S4
分子量 1363.60000 精确质量 　1362.37000
PSA 　334.14000 LogP 　10.08380
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目录
基本信息 物化性质 安全信息 合成路线 毒性 MSDS 结构与计算数据 上下游

基本信息 展开↓

CAS号：
36951-72-1
3D弹球模型：
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分子式：
C72H66N8O12S4
分子量：
1363.60000
中文名称：
Α,Β,Γ,Δ-四(1-甲基吡啶嗡-4-基)卟吩对甲苯磺酸盐
英文名称：
meso-tetrakis(N-methyl-4-pyridyl)porphine tetrakis(p-toluenesulfonate)
中文别名：
Α,Β,Γ,Δ-四(1-甲基吡啶嗡-4-基)卟吩对甲苯磺酸盐;
5,10,15,20-四-(N-甲基吡啶-4-基)-21H,23H-卟啉-四-(p-甲苯磺酸);
α,β,γ,δ-四(1-甲基吡啶嗡-4-基)卟吩对甲苯磺酸盐;
5,10,15,20-四(1-甲基-4-吡啶基)卟啉四(对甲苯磺酸盐)
英文别名：
meso-tetrakis(N-methyl-4-pyridyl)porphine tetrakis(p-toluenesulfonate);
5,10,15,20-Tetrakis(N-methyl-4-pyridyl)porphine tetratosylate;
tmpyp tetratosylate;
α,β,γ,δ-Tetrakis(1-methylpyridinium-4-yl)porphyrin p-Toluenesulfonate;
TMPyP4 tosylate;
TMPyP ,Mg] [Fo;
TMPYP;
4-methylbenzenesulfonate,5,10,15,20-tetrakis(1-methylpyridin-1-ium-4-yl)-21,22-dihydroporphyrin
精确分子量/精确质量：
1362.37000
极性分子表面积/PSA：
334.14000
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。
贝尔斯坦号/MDL：
MFCD00013468
PubChem：
24888923
BRN：
6049195
InChI：
InChI=1/C44H37N8.4C7H8O3S/c1-49-21-13-29(14-22-49)41-33-5-7-35(45-33)42(30-15-23-50(2)24-16-30)37-9-11-39(47-37)44(32-19-27-52(4)28-20-32)40-12-10-38(48-40)43(36-8-6-34(41)46-36)31-17-25-51(3)26-18-31;4*1-6-2-4-7(5-3-6)11(8,9)10/h5-28H,1-4H3,(H,45,46,47,4

物化性质展开↓

存储条件/存储方法：

密封、在2 ºC -10 ºC下保存

稳定性相关：

常规情况下不会分解，没有危险反映

其它信息：

1.       性状： 固体

2.       密度（g/mL,20 ºC）：未确定

3.       相对蒸汽密度（g/mL,空气=1）： 未确定

4.       熔点（ºC）：129-131

5.       沸点（ºC,3mm hg）： 256-260

6.       沸点（ºC,5.2kPa）：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（kPa,25ºC）：未确定

12.    饱和蒸气压（kPa,60ºC）： 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

安全信息展开↓

危险类别码：
R36/37/38
安全说明：
26-36/37
危险标志：
Xi: Irritant;

合成路线查看所有的合成路线

  • 80-48-8

    对甲苯磺酸甲酯

  • +

  • 16834-13-2

    5,10,15,20-四(4-吡啶基)卟啉

  • →

    ~36%

  • 36951-72-1

    Α,Β,Γ,Δ-四(1-甲基吡啶嗡-4-基)卟吩对甲苯磺酸盐

毒理性展开↓

生态数据：

对水是稍微有危害的不要让未稀释或大量的产品接触地下水、水道或者污水系统，若无政府许可，勿将材料排入周围环境

MSDS 展开↓

Section I.Chemical Product and Company Identification
    Chemical Name        TMPyP [=Tetrakis(1-Methylpyridinium-4-yl)porphine    
    p-Toluenesulfonate]
    [Ultra-high sensitive spectrophotometric reagent for Cu, Mg, and use for the simultaneous
    determination of metals by HPLC.]
    Portland OR
    Synonym        Not available.    
    C72H66N8O12S4
    Chemical Formula
    CAS Number        36951-72-1    
Section II.        Composition and Information on Ingredients    
    Chemical Name        CAS Number Percent (%)        TLV/PEL        Toxicology Data    
    TMPyP [=Tetrakis(1-Methylpyridinium-4-yl)porphine        36951-72-1        -------------- Not available.        Not available.    
    p-Toluenesulfonate]
    [Ultra-high sensitive spectrophotometric reagent for Cu, Mg, and use for the simultaneous
    determination of metals by HPLC.]
Section III. Hazards Identification
    Acute Health Effects        Irritating to eyes and skin on contact. Inhalation causes irritation of the lungs and respiratory system. Inflammation of the    
    eye is characterized by redness, watering, and itching. Skin inflammation is characterized by itching, scaling, reddening,
    or, occasionally, blistering. Follow safe industrial hygiene practices and always 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.
    There is no known effect from chronic exposure to this product. 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. DO NOT use an eye ointment. Flush eyes with running water for a minimum    
    of 15 minutes, occasionally lifting the upper and lower eyelids. Seek medical attention. Treat symptomatically and
    supportively.
    Skin Contact        After contact with skin, wash immediately with plenty of water. Gently and thoroughly wash the contaminated skin with    
    running water and non-abrasive soap. Be particularly careful to clean folds, crevices, creases and groin. Cover the
    irritated skin with an emollient. Seek medical attention. Treat symptomatically and supportively. Wash any contaminated
    clothing before reusing.
    Inhalation        If the victim is not breathing, perform artificial respiration. Loosen tight clothing such as a collar, tie, belt or waistband. If    
    breathing is difficult, oxygen can be administered. Seek medical attention. Treat symptomatically and supportively.
    Ingestion        INDUCE VOMITING by sticking finger in throat. Lower the head so that the vomit will not reenter the mouth and throat.    
    Loosen tight clothing such as a collar, tie, belt, or waistband. If the victim is not breathing, administer artificial respiration.
    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. Seek immediate medical attention and, if possible,
    show the chemical label. Treat symptomatically and supportively.
Section V.        Fire and Explosion Data    
    Not available.
    Combustible.        Auto-Ignition    
    Flammability
    Flammable Limits
    Flash Points        Not available.    
    Not available.
    Combustion Products        These products are toxic carbon oxides (CO, CO 2), nitrogen oxides (NO, NO2), sulfur oxides (SO2, SO3...).    
    Fire Hazards
    No specific information is available regarding the flammability of this compound in the presence of various materials.
    Continued on Next Page
    a5opp        TMPyP [=Tetrakis(1-Methylpyridinium-4-yl)porphine    
    p-Toluenesulfonate]
    [Ultra-high sensitive spectrophotometric reagent for Cu, Mg, and use for the simultaneous determination of metals
    by HPLC.]
    Explosion Hazards        Risks of explosion of the product in presence of mechanical impact: Not available.    
    Risks of explosion of the product in presence of static discharge: Not available.
    No additional information is available regarding the risks of explosion.
    Fire Fighting Media
    SMALL FIRE: Use DRY chemicals, CO 2, water spray or foam.
    and Instructions        LARGE FIRE: Use water spray, fog or foam. DO NOT use water jet.    
Section VI.        Accidental Release Measures    
    Spill Cleanup        Irritating material.    
    Instructions        In case of a spill and/or a leak, always shut off any sources of ignition, ventilate the area, and exercise caution. 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
    disposal.
Section VII. Handling and Storage
    IRRITANT. HYGROSCOPIC. Keep away from heat and sources of ignition. Mechanical exhaust required. When not in
    Handling and Storage
    use, tightly seal the container and store in a dry, cool place. Avoid excessive heat and light. DO NOT ingest. DO NOT
    Information
    breathe dust. In case of insufficient ventilation, wear suitable respiratory equipment. If ingested, seek medical advice
    immediately and show the container or the label. Treat symptomatically and supportively. Avoid contact with skin and
    eyes.
    Always store away from incompatible compounds such as oxidizing agents, moisture.
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.
    Splash goggles. Lab coat. Dust respirator. Boots. Gloves. A MSHA/NIOSH approved respirator must be used to avoid
    Personal Protection
    inhalation of the product. Suggested protective clothing might not be sufficient; consult a specialist BEFORE handling
    this product.
    Exposure Limits
    Not available.
Section IX. Physical and Chemical Properties
    Physical state @ 20°C        Purple powder.        Solubility    
    Not available.
    Not available.
    Specific Gravity
    Molecular Weight        Partition Coefficient    
    1363.63        Not available.    
    Boiling Point        Vapor Pressure    
    Not available.        Not available.    
    Melting Point        Not available.        Vapor Density        Not available.    
    Refractive Index        Not available.        Volatility        Not available.    
    Critical Temperature        Not available.        Odor        Not available.    
    Viscosity        Not available.        Taste        Not available.    
Section X.        Stability and Reactivity Data    
    Stability    
This material is stable if stored under proper conditions. (See Section VII for instructions)    
    Conditions of Instability        Hygroscopic; keep container tightly closed. Avoid excessive heat and light.    
    Incompatibilities
    Reactive with oxidizing agents, moisture.
Section XI. Toxicological Information
    RTECS Number        Not available.    
    Eye contact. Inhalation. Ingestion. Skin contact.
    Routes of Exposure
    Toxicity Data        Not available.    
    CARCINOGENIC EFFECTS : Not available.
    Chronic Toxic Effects
    MUTAGENIC EFFECTS : Not available.
    TERATOGENIC EFFECTS : Not available.
    DEVELOPMENTAL TOXICITY: Not available.
    There is no known effect from chronic exposure to this product. Repeated or prolonged exposure to this compound is not
    known to aggravate existing medical conditions.
    Continued on Next Page
    TMPyP [=Tetrakis(1-Methylpyridinium-4-yl)porphine
    p-Toluenesulfonate]
    [Ultra-high sensitive spectrophotometric reagent for Cu, Mg, and use for the simultaneous determination of metals
    by HPLC.]
    Acute Toxic Effects        Irritating to eyes and skin on contact. Inhalation causes irritation of the lungs and respiratory system. Inflammation of the    
    eye is characterized by redness, watering, and itching. Skin inflammation is characterized by itching, scaling, reddening,
    or, occasionally, blistering. Follow safe industrial hygiene practices and always wear proper protective equipment when
    handling this compound.
Section XII.        Ecological Information    
    Ecotoxicity        Not available.    
    Environmental Fate        Not available.    
Section XIII. Disposal Considerations
    Waste Disposal        Recycle to process, if possible. Consult your local or regional authorities. You may be able to dissolve or mix material with    
    a 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 this substance.
Section XIV. Transport Information
    DOT Classification
    Not a DOT controlled material (United States).
    PIN Number        Not applicable.    
    Proper Shipping Name        Not applicable.    
    Packing Group (PG)        Not applicable.    
    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
    WHMIS CLASS D-2A: Material causing other toxic effects (VERY TOXIC).
    (Canada)
    EINECS Number (EEC) Not available.
    EEC Risk Statements        R36/37/38- Irritating to eyes, respiratory system and skin.    

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:2

3.氢键受体数量:14

4.可旋转化学键数量:4

5.互变异构体数量:2

6.拓扑分子极性表面积335

7.重原子数量:96

8.表面电荷:0

9.复杂度:1260

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:5

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