1,4,5,8-萘四甲酸酐

1,4,5,8-萘四甲酸酐 基本信息
CAS号 81-30-1 分子式 C14H4O6
分子量 268.17800 精确质量 　268.00100
PSA 　86.74000 LogP 　1.46100
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目录
基本信息 制备方法与用途 物化性质 安全信息 合成路线 化学图谱 毒性 MSDS 结构与计算数据 上下游

基本信息 展开↓

CAS号：
81-30-1
3D弹球模型：
立即前往扯扯看
分子式：
C14H4O6
分子量：
268.17800
中文名称：
1,4,5,8-萘四甲酸酐
英文名称：
1,4,5,8-Naphthalenetetracarboxylic dianhydride
中文别名：
1,4,5,8-萘四甲酸酐;
萘-1,4,5,8-四羧酸二酐;
1,4,5,8-萘四酸二酐;
萘-1,4,5,8-四甲酸二酐
英文别名：
1,4,5,8-Naphthalenetetracarboxylic dianhydride;
NTCDA
精确分子量/精确质量：
268.00100
极性分子表面积/PSA：
86.74000
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：
MFCD00006915
EINECS：
201-342-5
PubChem：
24886007
BRN：
272788
InChI：
InChI=1/C14H4O6/c15-11-5-1-2-6-10-8(14(18)20-12(6)16)4-3-7(9(5)10)13(17)19-11/h1-4H

生产制备方法及用途展开↓

制备方法

用于合成耐高温高分子材料的单体,用于染料,颜料的中间体。

用途简介

用途

用于有机合成。

1,4,5,8-萘四甲酸酐(1,4,5,8-萘四甲酸二酐)属于高档染料、颜料的中间体，主要用于合成耐高温高分子材料，如聚酰亚胺树脂的生产。

物化性质展开↓

密度：
1.79g/cm3
熔点：
>300 °C(lit.)
沸点：
617ºC at 760 mmHg
闪点：
280.4ºC
折射率：
1.781
存储条件/存储方法：

 本品应密封于干燥避光处保存。

1,4,5,8-萘四甲酸酐(1,4,5,8-萘四甲酸二酐)应贮存在阴凉、干燥的环境中，以防受潮。

其它信息：

1.       性状：淡黄色粉状物

2.       密度（g/mL,25/4℃）：不确定

3.       相对蒸汽密度（g/mL,空气=1）：不确定

4.       熔点（ºC）：220～221℃

5.       沸点（ºC,常压）：不确定

6.       沸点（ºC,5.2kPa）：不确定

7.       折射率：不确定

8.       闪点（ºC）：不确定

9.       比旋光度（º）：不确定

10.    自燃点或引燃温度（ºC）：不确定

11.    蒸气压（kPa,25ºC）：不确定

12.    饱和蒸气压（kPa,60ºC）：不确定

13.    燃烧热（KJ/mol）：不确定

14.    临界温度（ºC）：不确定

15.    临界压力（KPa）：不确定

16.    油水（辛醇/水）分配系数的对数值：不确定

17.    爆炸上限（%,V/V）：不确定

18.    爆炸下限（%,V/V）：不确定

19.    溶解性：不确定。

安全信息展开↓

WGK_Germany：
2
德国有关水污染物质的分类清单
危险类别码：
R36/37/38
安全说明：
S26-S36
RTECS号：
QK3695000
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:Irritant;

合成路线查看所有的合成路线

  • 35147-76-3

    pyrene-1,3,6,8-tetrone

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    ~90%

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    1,4,5,8-萘四甲酸酐

  • 102117-67-9

    102117-67-9

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    ~54%

  • 81-30-1

    1,4,5,8-萘四甲酸酐

  • 1785-51-9

    pyrene-1,6-dione

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    ~50%

  • 81-30-1

    1,4,5,8-萘四甲酸酐

化学图谱

  1. 萘-1,4,5,8-四甲酸二酐质谱(MS)

  2. 萘-1,4,5,8-四甲酸二酐红外图谱(IR1)

  3. 萘-1,4,5,8-四甲酸二酐红外图谱(IR2)

  4. 萘-1,4,5,8-四甲酸二酐核磁图(1HNMR)

上一页 1/4 下一页

毒理性展开↓

CHEMICAL IDENTIFICATION

RTECS NUMBER :
QK3695000
CAS REGISTRY NUMBER :
81-30-1
BEILSTEIN REFERENCE NO. :
0272788
LAST UPDATED :
199709
DATA ITEMS CITED :
4
MOLECULAR FORMULA :
C14-H4-O6

HEALTH HAZARD DATA

ACUTE TOXICITY DATA

TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
7400 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
85GMAT "Toxicometric Parameters of Industrial Toxic Chemicals Under Single Exposure," Izmerov, N.F., et al., Moscow, Centre of International Projects, GKNT, 1982 Volume(issue)/page/year: -,90,1982
TYPE OF TEST :
LDLo - Lowest published lethal dose
ROUTE OF EXPOSURE :
Intratracheal
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
50 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
85GMAT "Toxicometric Parameters of Industrial Toxic Chemicals Under Single Exposure," Izmerov, N.F., et al., Moscow, Centre of International Projects, GKNT, 1982 Volume(issue)/page/year: -,90,1982
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
7100 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
85GMAT "Toxicometric Parameters of Industrial Toxic Chemicals Under Single Exposure," Izmerov, N.F., et al., Moscow, Centre of International Projects, GKNT, 1982 Volume(issue)/page/year: -,90,1982
毒理学数据：

1、急性毒性

大鼠口径LD50：7400mg/kg；大鼠气管LDL0： 50mg/kg；

小鼠口径LD50：7100mg/kg；

MSDS 展开↓

  Material Safety Data Sheet
Section 1. Identification of the substance
    Product Name:      1,4,5,8-Naphthalenetetracarboxylic dianhydride, tech grade    
    Synonyms:
Section 2. Hazards identification
    Harmful by inhalation, in contact with skin, and if swallowed.
    H315:        Causes skin irritation    
    H319:        Causes serious eye irritation    
    H335:        May cause respiratory irritation    
    P261:        Avoid breathing dust/fume/gas/mist/vapours/spray    
    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:        1,4,5,8-Naphthalenetetracarboxylic dianhydride, tech grade    
    CAS number:        81-30-1    
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    
    Boiling point:        No data    
    Melting point:        No data    
    Flash point:        No data    
    Density:        No data    
    Molecular formula: C14H4O6
    Molecular weight: 268.2
Section 10. Stability and reactivity
    Conditions to avoid: Heat, flames and sparks.
    Materials to avoid: Oxidizing agents.
    Possible hazardous combustion products: Carbon monoxide.
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

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：62.95

2、   摩尔体积（m3/mol）：149.8

3、   等张比容（90.2K）：465.7

4、   表面张力（dyne/cm）：93.4

5、   极化率（10-24cm3）：24.95

计算化学数据

1.疏水参数计算参考值（XlogP）:1.9

2.氢键供体数量:0

3.氢键受体数量:6

4.可旋转化学键数量:0

5.互变异构体数量:无

6.拓扑分子极性表面积86.7

7.重原子数量:20

8.表面电荷:0

9.复杂度:446

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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