(R)-(+)-4-(N,N-二甲氨基磺酰)-7-(2-氯甲酰四氢吡咯-1-基)-2,1,3-苯并恶二唑[用于旋光纯度测定的高效液相色谱标记试剂]

(R)-(+)-4-(N,N-二甲氨基磺酰)-7-(2-氯甲酰四氢吡咯-1-基)-2,1,3-苯并恶二唑[用于旋光纯度测定的高效液相色谱标记试剂] 基本信息
CAS号 150993-62-7 分子式 C13H15ClN4O4S
分子量 358.80100 精确质量  358.05000
PSA  104.99000 LogP  2.35310

基本信息 展开↓

CAS号:
150993-62-7
分子式:
C13H15ClN4O4S
分子量:
358.80100
中文名称:
(R)-(+)-4-(N,N-二甲氨基磺酰)-7-(2-氯甲酰四氢吡咯-1-基)-2,1,3-苯并恶二唑[用于旋光纯度测定的高效液相色谱标记试剂]
英文名称:
(2R)-1-[4-(dimethylsulfamoyl)-2,1,3-benzoxadiazol-7-yl]pyrrolidine-2-carbonyl chloride
中文别名:
(R)-(+)-4-(N,N-二甲氨基磺酰)-7-(2-氯甲酰四氢吡咯-1-基)-2,1,3-苯并恶二唑[用于旋光纯度测定的高效液相色谱标记试剂];
(R)-(+)-4-(N,N-二甲氨基磺酰基)-7-(2-氯甲酰四氢吡咯-1-基)-2,1,3-苯并恶二唑;
(R)-(+)-4-(N,N-二甲氨基磺酰)-7-(2-氯甲酰四氢吡咯-1-基)-2,1,3-苯并恶二唑
英文别名:
(2R)-1-[4-(dimethylsulfamoyl)-2,1,3-benzoxadiazol-7-yl]pyrrolidine-2-carbonyl chloride;
(R)-(+)-4-(N,N-Dimethylaminosulfonyl)-7-(2-chloroformylpyrrolidin-1-yl)benzofurazan;
(R)-(+)-DBD-Pro-COCl;
(R)-(+)-4-(N,N-Dimethylaminosulfonyl)-7-(2-chloroformylpyrrolidin-1-yl)-2,1,3-benzoxadiazole
精确分子量/精确质量:
358.05000
极性分子表面积/PSA:
104.99000
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。

物化性质展开↓

密度:
1.501g/cm3
沸点:
526.7ºC at 760mmHg
闪点:
272.3ºC
折射率:
1.622
蒸汽压:
3.49E-11mmHg at 25°C
存储条件/存储方法:

保存方法: 冰箱内

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。
S36:穿戴合适的防护服装。
危险标志:
Xi

MSDS 展开↓


Section I.Chemical Product and Company Identification
    Chemical Name        (R)-(+)-DBD-Pro-COCl    
    [=(R)-(+)-4-(N,N-Dimethylaminosulfonyl)-7-(2-chloroformylpyrrolidin-1-4')-2,1,3-benzoxadiazole]
    Portland OR
    Not available.
    Synonym
    Chemical Formula        C13H15ClN4O4S    
    CAS Number        Not available.    

Section II.        Composition and Information on Ingredients    
    Chemical Name        CAS Number Percent (%)        TLV/PEL        Toxicology Data    
    (R)-(+)-DBD-Pro-COCl        Min. 95.0 Not available.        Not available.    
    Not available.
    [=(R)-(+)-4-(N,N-Dimethylaminosulfonyl)-7-(2-chloroformylpyrrolidin-1-4')-2,1,3-benzoxadiazole]        (HPLC)    

Section III. Hazards Identification
    No specific information is available in our data base regarding the toxic effects of this material for humans. However,
    Acute Health 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.
    CARCINOGENIC EFFECTS : Not available.
    Chronic Health 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.

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        If the chemical gets spilled on a clothed portion of the body, remove the contaminated clothes as quickly as possible,    
    protecting your own hands and body. Place the victim under a deluge shower. If the chemical touches the victim's exposed
    skin, such as the hands: 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.
    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, 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.
    Auto-Ignition
    Flammability        Combustible.    
    Flammable Limits        Not available.    
    Flash Points        Not available.    
    Combustion Products        These products are toxic carbon oxides (CO, CO2), nitrogen oxides (NO, NO2), sulfur oxides (SOx), halogenated combustion    
    products.
    WARNING: Highly toxic HCl gas is produced during combustion.
    Fire Hazards
    No specific information is available regarding the flammability of this compound in the presence of various materials.
    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.
    No additional information is available regarding the risks of explosion.
    Fire Fighting Media
    SMALL FIRE: Use DRY chemicals, CO2, water spray or foam.
    LARGE FIRE: Use water spray, fog or foam. DO NOT use water jet.
    and Instructions
    Continued on Next Page
    (R)-(+)-DBD-Pro-COCl
    [=(R)-(+)-4-(N,N-Dimethylaminosulfonyl)-7-(2-chloroformylpyrrolidin-1-4')-2,1,3-benzoxadiazole]

Section VI.        Accidental Release Measures    
    Spill Cleanup        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
    Instructions
    surfaces with copious amounts of water. Consult federal, state, and/or local authorities for assistance on disposal.

Section VII. Handling and Storage
    Keep away from heat and sources of ignition. Mechanical exhaust required. When not in use, tightly seal the container and
    Handling and Storage
    store in a dry, cool place. Avoid excessive heat and light. DO NOT breathe dust. In case of insufficient ventilation, wear
    Information
    suitable respiratory equipment. If you feel unwell, seek medical attention and show the label when possible. Treat
    symptomatically and supportively. Avoid contact with skin and eyes.
    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. A MSHA/NIOSH approved respirator must be used to avoid    
    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        Yellow crystalline powder.        Solubility        Not available.    
    Not available.
    Specific Gravity
    Molecular Weight        358.81        Partition Coefficient        Not available.    
    Boiling Point        Not available.        Vapor Pressure        Not available.    
    Melting Point        Not available.        Vapor Density        Not available.    
    Not available.        Not available.    
    Refractive Index        Volatility    
    Critical Temperature        Not available.        Odor        Not available.    
    Not available.        Not available.    
    Viscosity        Taste    

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

Section XI. Toxicological Information
    RTECS Number        Not available.    
    Eye contact. Inhalation. Ingestion.
    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.
    Acute Toxic 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.
    Continued on Next Page
    (R)-(+)-DBD-Pro-COCl
    [=(R)-(+)-4-(N,N-Dimethylaminosulfonyl)-7-(2-chloroformylpyrrolidin-1-4')-2,1,3-benzoxadiazole]

Section XII.        Ecological Information    
    Ecotoxicity        Not available.    
    Not available.
    Environmental Fate

Section XIII. Disposal Considerations
    Recycle to process, if possible. Consult your local or 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 this substance.

Section XIV. Transport Information
    Not a DOT controlled material (United States).
    DOT Classification
    Not applicable.
    PIN Number
    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        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):1.5

2、   氢键供体数量:0

3、   氢键受体数量:8

4、   可旋转化学键数量:4

5、   互变异构体数量:

6、   拓扑分子极性表面积(TPSA):96.6

7、   重原子数量:23

8、   表面电荷:0

9、   复杂度:567

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:1

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