5,6-二氯-3-吡啶甲醇

5,6-二氯-3-吡啶甲醇 基本信息
CAS号 54127-30-9 分子式 C6H5Cl2NO
分子量 178.01600 精确质量  176.97500
PSA  33.12000 LogP  1.88070

基本信息 展开↓

CAS号:
54127-30-9
3D弹球模型:
立即前往扯扯看
分子式:
C6H5Cl2NO
分子量:
178.01600
中文名称:
5,6-二氯-3-吡啶甲醇
英文名称:
(5,6-dichloropyridin-3-yl)methanol
中文别名:
5,6-二氯-3-吡啶甲醇;
5,6-二氯-3-嘧啶甲醇;
2,3-二氯-5-羟基甲基嘧啶
英文别名:
(5,6-dichloropyridin-3-yl)methanol;
5,6-dichloro-pyridin-3-yl-methanol;
3-Pyridinemethanol,5,6-dichloro;
5,6-dichloro-3-pyridinemethanol;
(5,6-Dichloropyridin-3-yl)methanol;
5,6-Dichloro-3-pyridinemethanol;
5,6-Dichloronicotinyl Alcohol
精确分子量/精确质量:
176.97500
极性分子表面积/PSA:
33.12000
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/C6H5Cl2NO/c7-5-1-4(3-10)2-9-6(5)8/h1-2,10H,3H2

物化性质展开↓

密度:
1.478g/cm3
熔点:
76ºC
沸点:
297.7ºC at 760mmHg
闪点:
133.9ºC
折射率:
1.589
存储条件/存储方法:

保持贮藏器密封、储存在阴凉、干燥的地方,确保工作间有良好的通风或排气装置

稳定性相关:

如果遵照规格使用和储存则不会分解,未有已知危险反应

        

其它信息:

1.       性状:未确定

2.       密度(g/mL,25ºC):未确定

3.       相对蒸汽密度(g/mL,空气=1):未确定

4.       熔点(ºC):76

5.       沸点(ºC):未确定

6.       沸点(ºC14mm hg):未确定

7.       折射率:未确定

8.       闪点(°F):未确定

9.       比旋光度(ºC):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:
36/37/38
安全说明:
S26-S36-S37-S39
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。
:

合成路线查看所有的合成路线

  • 13292-87-0

    硼烷二甲硫醚络合物

  • +

  • 41667-95-2

    5,6-二氯烟酸

  • ~79%

  • 54127-30-9

    5,6-二氯-3-吡啶甲醇

  • 41667-95-2

    5,6-二氯烟酸

  • ~60%

  • 54127-30-9

    5,6-二氯-3-吡啶甲醇

  • 54127-29-6

    2,3-二氯吡啶-5-羰酰氯

  • 54127-30-9

    5,6-二氯-3-吡啶甲醇

化学图谱

  1. 5,6-二氯-3-嘧啶甲醇红外图谱(IR1)

  2. 5,6-二氯-3-嘧啶甲醇红外图谱(IR2)

  3. 5,6-二氯-3-嘧啶甲醇质谱(MS)

  4. 5,6-二氯-3-嘧啶甲醇核磁图(13CNMR)

  5. 5,6-二氯-3-嘧啶甲醇核磁图(1HNMR)

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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 5,6-Dichloro-3-pyridinemethanol
    Portland OR
    3-Pyridinemethanol, 5,6-dichloro- (9CI)
    Synonym
    C6H5Cl2NO
    Chemical Formula
    CAS Number        54127-30-9    

Section II.        Composition and Information on Ingredients    
    Chemical Name        CAS Number Percent (%)        TLV/PEL        Toxicology Data    
    5,6-Dichloro-3-pyridinemethanol        54127-30-9        Min. 96.0 Not available.        Not available.    
    (GC)

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.
    CARCINOGENIC EFFECTS : Not available.
    Chronic Health Effects
    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.
    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, 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.
    Auto-Ignition
    Flammability        May be combustible at high temperature.    
    Flash Points        Flammable Limits        Not available.    
    Not available.
    Combustion Products        These products are toxic carbon oxides (CO, CO2), nitrogen oxides (NO, NO2), halogenated compounds.    
    WARNING: Highly toxic HCl gas is produced during combustion.
    Fire Hazards
    Not available.
    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.
    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
    5,6-Dichloro-3-pyridinemethanol

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 Powder.)        Solubility    
    Physical state @ 20°C        Not available.    
    Not available.
    Specific Gravity
    Molecular Weight        178.02        Partition Coefficient        Not available.    
    Boiling Point
    Not available.        Vapor Pressure        Not applicable.    
    Melting Point        76°C (168.8°F)        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        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
    Toxicity Data        Not available.    
    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.
    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
    5,6-Dichloro-3-pyridinemethanol

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

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.
    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 available.    
    (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):1.6

2.氢键供体数量:1

3.氢键受体数量:2

4.可旋转化学键数量:1

5.互变异构体数量:无

6.拓扑分子极性表面积33.1

7.重原子数量:10

8.表面电荷:0

9.复杂度:112

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:1

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