4,6-二氯-5-嘧啶甲醛

4,6-二氯-5-嘧啶甲醛 基本信息
CAS号 5305-40-8 分子式 C5H2Cl2N2O
分子量 176.98800 精确质量 　175.95400
PSA 　42.85000 LogP 　1.59590
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目录
基本信息 物化性质 安全信息 合成路线 MSDS 海关数据 结构与计算数据 上下游

基本信息 展开↓

CAS号：
5305-40-8
3D弹球模型：
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分子式：
C5H2Cl2N2O
分子量：
176.98800
中文名称：
4,6-二氯-5-嘧啶甲醛
英文名称：
4,6-Dichloro-5-pyrimidinecarbaldehyde
中文别名：
4,6-二氯-5-嘧啶甲醛;
4,6-二氯吡啶-5-甲醛
英文别名：
4,6-Dichloro-5-pyrimidinecarbaldehyde;
4,6-Dichloropyrimidine-5-carbaldehyde;
4,6-Dichloro-5-Pyrimidinecarbaldehyde;
4,6-Dichloropyrimidine-5-carboxaldehyde
精确分子量/精确质量：
175.95400
极性分子表面积/PSA：
42.85000
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：
MFCD02257701
InChI：
InChI=1/C13H12N2O/c1-10-5-4-8-13(15-10)14-9-11-6-2-3-7-12(11)16/h2-9H,1H3,(H,14,15)/b11-9-

物化性质展开↓

外观与性状：
白色至灰白色固体
密度：
1.588g/cm3
熔点：
70-72
沸点：
286.1ºC at 760mmHg
闪点：
180°C
折射率：
1.73

安全信息展开↓

海关代码：
2933599090
危险类别码：
R36/37/38
安全说明：
S26-S36-S36/37
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。
:
危险标志：
Xi,Xn

合成路线查看所有的合成路线

  • 68-12-2

    N,N-二甲基甲酰胺

  • +

  • 1193-24-4

    4,6-二羟基嘧啶

  • →

    ~95%

  • 5305-40-8

    4,6-二氯-5-嘧啶甲醛

  • 1193-24-4

    4,6-二羟基嘧啶

  • →

    ~93%

  • 5305-40-8

    4,6-二氯-5-嘧啶甲醛

  • 1193-21-1

    4,6-二氯嘧啶

  • +

  • 68-12-2

    N,N-二甲基甲酰胺

  • →

    ~61%

  • 5305-40-8

    4,6-二氯-5-嘧啶甲醛

MSDS 展开↓

  Material Safety Data Sheet
Section 1. Identification of the substance
    Product Name:      4,6-Dichloro-5-pyrimidinecarbaldehyde    
    Synonyms:
Section 2. Hazards identification
    Harmful by inhalation, in contact with skin, and if swallowed.
    H302:        Harmful if swallowed    
    H315:        Causes skin irritation    
    H317:        May cause an allergic skin reaction    
    H319:        Causes serious eye irritation    
    P280:        Wear protective gloves/protective clothing/eye protection/face protection    
    P305+P351+P338: IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses if present
    and easy to do – continue rinsing
Section 3. Composition/information on ingredients.
    Ingredient name:        4,6-Dichloro-5-pyrimidinecarbaldehyde    
    CAS number:        5305-40-8    
Section 4. First aid measures
    Skin contact:        Immediately wash skin with copious amounts of water for at least 15 minutes while removing    
    contaminated clothing and shoes. If irritation persists, seek medical attention.
    Eye contact:        Immediately wash skin with copious amounts of water for at least 15 minutes. Assure adequate    
    flushing of the eyes by separating the eyelids with fingers. If irritation persists, seek medical
    attention.
    Inhalation:        Remove to fresh air. In severe cases or if symptoms persist, seek medical attention.    
    Ingestion:        Wash out mouth with copious amounts of water for at least 15 minutes. Seek medical attention.    
Section 5. Fire fighting measures
    In the event of a fire involving this material, alone or in combination with other materials, use dry
    powder or carbon dioxide extinguishers. Protective clothing and self-contained breathing apparatus
    should be worn.
Section 6. Accidental release measures
    Personal precautions: Wear suitable personal protective equipment which performs satisfactorily and meets local/state/national
    standards.
    Respiratory precaution:        Wear approved mask/respirator    
    Hand precaution:        Wear suitable gloves/gauntlets    
    Skin protection:        Wear suitable protective clothing    
    Eye protection:        Wear suitable eye protection    
    Methods for cleaning up: Mix with sand or similar inert absorbent material, sweep up and keep in a tightly closed container
    for disposal. See section 12.
    Environmental precautions: Do not allow material to enter drains or water courses.
Section 7. Handling and storage
    Handling:        This product should be handled only by, or under the close supervision of, those properly qualified    
    in the handling and use of potentially hazardous chemicals, who should take into account the fire,
    health and chemical hazard data given on this sheet.
    Storage:        Store in closed vessels, refrigerated.    
Section 8. Exposure Controls / Personal protection
    Engineering Controls: Use only in a chemical fume hood.
    Personal protective equipment: Wear laboratory clothing, chemical-resistant gloves and safety goggles.
    General hydiene measures: Wash thoroughly after handling. Wash contaminated clothing before reuse.
Section 9. Physical and chemical properties
    Appearance:        Not specified    
    No data
    Boiling point:
    Melting point:        No data    
    Flash point:        No data    
    Density:        No data    
    Molecular formula: C5H2Cl2N2O
    Molecular weight: 177.0
Section 10. Stability and reactivity
    Conditions to avoid: Heat, flames and sparks.
    Materials to avoid: Oxidizing agents.
    Possible hazardous combustion products: Carbon monoxide, nitrogen oxides, hydrogen chloride.
Section 11. Toxicological information
    No data.
Section 12. Ecological information
    No data.
Section 13. Disposal consideration
    Arrange disposal as special waste, by licensed disposal company, in consultation with local waste
    disposal authority, in accordance with national and regional regulations.
Section 14. Transportation information
    Non-harzardous for air and ground transportation.
Section 15. Regulatory information
    No chemicals in this material are subject to the reporting requirements of SARA Title III, Section
    302, or have known CAS numbers that exceed the threshold reporting levels established by SARA
    Title III, Section 313.

SECTION 16 - ADDITIONAL INFORMATION
N/A

海关数据查看详细

中国海关编码：2933599090

概述：
2933599090. 其他结构上有嘧啶环的化合物(包括其他结构上有哌嗪环的化合物. 增值税率:17.0%. 退税率:13.0%. 监管条件:无. 最惠国关税:6.5%. 普通关税:20.0%
申报要素：
品名, 成分含量, 用途, 乌洛托品请注明外观, 6－己内酰胺请注明外观, 签约日期
摘要/Summary：
2933599090. other compounds containing a pyrimidine ring (whether or not hydrogenated) or piperazine ring in the structure. VAT:17.0%. Tax rebate rate:13.0%. . MFN tariff:6.5%. General tariff:20.0%

分子结构与计算化学数据展开↓

分子结构数据

1、  摩尔折射率：38.97

2、  摩尔体积（cm3/mol）：111.4

3、  等张比容（90.2K）：312.3

4、  表面张力（dyne/cm）：61.7

5、  极化率（10-24cm3）：15.45

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:0

3.氢键受体数量:3

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42.8

7.重原子数量:10

8.表面电荷:0

9.复杂度:123

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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