3,3',4,4'-二苯甲酮四甲酸二酐

3,3',4,4'-二苯甲酮四甲酸二酐 基本信息
CAS号 2421-28-5 分子式 C17H6O7
分子量 322.22500 精确质量 　322.01100
PSA 　103.81000 LogP 　1.53880
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目录
基本信息 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：
2421-28-5
3D弹球模型：
立即前往扯扯看
分子式：
C17H6O7
分子量：
322.22500
中文名称：
3,3',4,4'-二苯甲酮四甲酸二酐
英文名称：
5-(1,3-dioxo-2-benzofuran-5-carbonyl)-2-benzofuran-1,3-dione
中文别名：
3,3',4,4'-二苯甲酮四甲酸二酐;
3,3',4,4'-二苯酮四羧酸二酐;
4,4'-羰基二邻苯二甲酸酐;
3,3'4,4'-二苯甲酮四羧酸二酐;
3,3',4,4'-二苯酮四酸二酐;
酮酐(BTDA)
英文别名：
5-(1,3-dioxo-2-benzofuran-5-carbonyl)-2-benzofuran-1,3-dione;
Benzophenone-3,3',4,4'-tetracarboxylic dianhydride;
4,4'-Carbonyldiphthalic anhydride;
Phthalic anhydride,4,4'-carbonyldi;
4,4'-Carbonyldiphthalic Anhydride;
1,3-Isobenzofurandione,5,5'-carbonylbis;
Benzophenonetetracarboxylic acid dianhydride;
benzophenone-3,3',4,4'-tetracarboxylic dianhydride;
5,5'-Carbonylbis(isobenzofuran-1,3-dione);
4,4'-Carbonylbis(phthalic anhydride);
3,3,4,4-Benzophenonetetracarboxylic dianhydride;
3,3‘,4,4‘-Benzophenonetetracarboxylic dianhydride;
benzophenone tetracarboxylic dianhydride;
benzophenone-3,3',4,4'-tetracarboxylic acid dianhydride;
3,3',4,4'-benzophenonetetracarboxylic dianhydride;
Benzophenonetetracarboxylic anhydride;
3,3',4,4'-Benzophenonetetracarboxylic Dianhydride;
5-(1,3-dioxo-isobenzofuran-5-carbonyl)-isobenzofuran-1,3-dione;
4,4'-Diphthalic anhydride ketone;
3,4,3',4'-benzophenone tetracarboxylic dianhydride
精确分子量/精确质量：
322.01100
极性分子表面积/PSA：
103.81000
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：
MFCD00005923
EINECS：
219-348-1
PubChem：
24855743
BRN：
761777
InChI：
InChI=1/C17H6O7/c18-13(7-1-3-9-11(5-7)16(21)23-14(9)19)8-2-4-10-12(6-8)17(22)24-15(10)20/h1-6H

物化性质展开↓

外观与性状：
无气味的淡黄色粉末固体
密度：
1,57 g/cm3
熔点：
218-222 °C(lit.)
沸点：
320°C 5mm
闪点：
324 °C
水溶解性：
起反应
折射率：
1.699
蒸汽压：
3.25E-16mmHg at 25°C
蒸汽密度：
1.4 (vs air)
存储条件/存储方法：

保持容器密封，放入紧密的出藏器内，储存在阴凉，干燥的地方

稳定性相关：

常温常压下稳定，避免氧化物，水分接触，

其它信息：

1.      性状：浅黄色粉末

2.      密度（g/mL, ,20℃）：1.57

3.      相对蒸汽密度（g/mL,空气=1）：未确定

4.      熔点（ºC）：215-217

5.      沸点（ºC,常压）：未确定

6.      沸点（ºC 5mmHg）：320

7.      折射率（nD20）：未确定

8.      闪点（ºC）：未确定

9.      比旋光度（）：未确定

10.   自燃点或引燃温度（ºC）：未确定

11.   蒸气压（Pa,20ºC）：未确定

12.   饱和蒸气压（kPa, 0ºC）：<0.013

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）：16vol%

18.   爆炸下限（%,V/V）：4.2 vol%

19.   溶解性：未确定

安全信息展开↓

海关代码：
29183000
WGK_Germany：
1
德国有关水污染物质的分类清单
危险类别码：
R36/37
安全说明：
25
安全标志：
S25:避免接触眼睛。
危险标志：
Xi:Irritant;

合成路线查看所有的合成路线

  • 2479-49-4

    3,3’,4,4’-四甲酸二苯甲酮

  • →

    ~10%

  • 2421-28-5

    3,3',4,4'-二苯甲酮四甲酸二酐

化学图谱

  1. 3,3',4,4'-苯甲酮四羧酸酐红外图谱(IR1)

  2. 3,3',4,4'-苯甲酮四羧酸酐红外图谱(IR2)

  3. 3,3',4,4'-苯甲酮四羧酸酐质谱(MS)

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毒理性展开↓

生态数据：

对水是稍微有害的，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↓

Name: 3 3 4 4 -Benzophenonetetracarboxylic dianhydride 96% Material Safety Data Sheet
Synonym: 4,4'-Carbonyldiphthalic anhydride, BTD
CAS: 2421-28-5
Section 1 - Chemical Product   MSDS Name:3 3 4 4 -Benzophenonetetracarboxylic dianhydride 96% Material Safety Data Sheet
Synonym:4,4'-Carbonyldiphthalic anhydride, BTD
Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS
CAS# Chemical Name content EINECS#
2421-28-5 3,3',4,4'-Benzophenonetetracarboxylic 96.0 219-348-1
Hazard Symbols: XI
Risk Phrases: 36/37
Section 3 - HAZARDS IDENTIFICATION
  EMERGENCY OVERVIEW
Irritating to eyes and respiratory system.The toxicological properties of this material have not been fully investigated.Moisture sensitive.
Potential Health Effects
Eye:
Causes eye irritation.
Skin:
May cause skin irritation.
Ingestion:
May cause irritation of the digestive tract. The toxicological properties of this substance have not been fully investigated.
Inhalation:
Causes respiratory tract irritation. The toxicological properties of this substance have not been fully investigated.
Chronic:
No information found.
Section 4 - FIRST AID MEASURES
  Eyes: Flush eyes with plenty of water for at least 15 minutes, occasionally lifting the upper and lower eyelids. Get medical aid.
Skin:
Get medical aid. Flush skin with plenty of soap and water for at least 15 minutes while removing contaminated clothing and shoes. Wash clothing before reuse.
Ingestion:
If victim is conscious and alert, give 2-4 cupfuls of milk or water.
Never give anything by mouth to an unconscious person. Get medical aid. Wash mouth out with water.
Inhalation:
Remove from exposure to fresh air immediately. If not breathing, give artificial respiration. Get medical aid.
Notes to Physician:
Treat symptomatically and supportively.
Antidote: None reported.
Section 5 - FIRE FIGHTING MEASURES
  General Information:
As in any fire, wear a self-contained breathing apparatus in pressure-demand, MSHA/NIOSH (approved or equivalent), and full protective gear. During a fire, irritating and highly toxic gases may be generated by thermal decomposition or combustion.
Extinguishing Media:
Do NOT use water directly on fire. Use foam, dry chemical, or carbon dioxide. Do NOT get water inside containers.
Section 6 - ACCIDENTAL RELEASE MEASURES
  General Information: Use proper personal protective equipment as indicated in Section 8.
Spills/Leaks:
Vacuum or sweep up material and place into a suitable disposal container. Clean up spills immediately, observing precautions in the Protective Equipment section. Avoid generating dusty conditions.
Provide ventilation. Do not get water inside containers.
Section 7 - HANDLING and STORAGE
  Handling:
Wash thoroughly after handling. Use with adequate ventilation.
Minimize dust generation and accumulation. Avoid contact with eyes, skin, and clothing. Keep container tightly closed. Avoid ingestion and inhalation. Do not allow contact with water. Wash clothing before reuse. Keep from contact with moist air and steam.
Storage:
Store in a tightly closed container. Store protected from moisture.
Store under nitrogen. Store in a cool, dry area away from incompatible substances.
Section 8 - EXPOSURE CONTROLS, PERSONAL PROTECTION
  Engineering Controls:
Facilities storing or utilizing this material should be equipped with an eyewash facility and a safety shower. Use adequate ventilation to keep airborne concentrations low.
Personal Protective Equipment Eyes: Wear appropriate protective eyeglasses or chemical safety goggles as described by OSHA's eye and face protection regulations in 29 CFR 1910.133 or European Standard EN166.
Skin:
Wear appropriate protective gloves to prevent skin exposure.
Clothing:
Wear appropriate protective clothing to prevent skin exposure.
Respirators:
A respiratory protection program that meets OSHA's 29 CFR 1910.134 and ANSI Z88.2 requirements or European Standard EN 149 must be followed whenever workplace conditions warrant a respirator's use. Follow the OSHA respirator regulations found in 29CFR 1910.134 or European Standard EN 149. Always use a NIOSH or European Standard EN 149 approved respirator when necessary.
Section 9 - PHYSICAL AND CHEMICAL PROPERTIES
 
Physical State: Solid
Appearance: light yellow powder
Odor: Odorless
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 215 - 217 deg C
Autoignition Temperature: Not available.
Flash Point: 300 deg C ( 572.00 deg F)
Explosion Limits, lower: 4.20 vol %
Explosion Limits, upper: 16.00 vol %
Decomposition Temperature: 300 deg C
Solubility in water: reacts
Specific Gravity/Density:
Molecular Formula: C17H6O7
Molecular Weight: 322.22
Section 10 - STABILITY AND REACTIVITY
  Chemical Stability:
Stable under normal temperatures and pressures. May decompose on exposure to moist air or water.
Conditions to Avoid:
Incompatible materials, dust generation, moisture, excess heat, exposure to moist air or water.
Incompatibilities with Other Materials:
Strong oxidizing agents, strong acids, strong bases, moisture.
Hazardous Decomposition Products:
Carbon monoxide, carbon dioxide.
Hazardous Polymerization: Will not occur.
Section 11 - TOXICOLOGICAL INFORMATION
  RTECS#:
CAS# 2421-28-5 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
3,3',4,4'-Benzophenonetetracarboxylic dianhydride - Not listed by ACGIH, IARC, NIOSH, NTP, or OSHA.
See actual entry in RTECS for complete information.
Section 12 - ECOLOGICAL INFORMATION
  Other No information available.
Section 13 - DISPOSAL CONSIDERATIONS
  Dispose of in a manner consistent with federal, state, and local regulations.
Section 14 - TRANSPORT INFORMATION
 
IATA
Not regulated as a hazardous material.
IMO
Not regulated as a hazardous material.
RID/ADR
Not regulated as a hazardous material.
Section 15 - REGULATORY INFORMATION
 
European/International Regulations
European Labeling in Accordance with EC Directives
Hazard Symbols: XI
Risk Phrases:
R 36/37 Irritating to eyes and respiratory system.
Safety Phrases:
S 25 Avoid contact with eyes.
WGK (Water Danger/Protection)
CAS# 2421-28-5: No information available.
United Kingdom Occupational Exposure Limits
Canada
CAS# 2421-28-5 is listed on Canada's DSL List.
CAS# 2421-28-5 is not listed on Canada's Ingredient Disclosure List.
Exposure Limits
US FEDERAL
TSCA
CAS# 2421-28-5 is listed on the TSCA inventory.

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：74.90

2、   摩尔体积（m3/mol）：193.8

3、   等张比容（90.2K）：578.1

4、   表面张力（dyne/cm）：79.2

5、 极化率（10-24cm3）：29.69

计算化学数据

1.疏水参数计算参考值（XlogP）:2

2.氢键供体数量:0

3.氢键受体数量:7

4.可旋转化学键数量:2

5.互变异构体数量:无

6.拓扑分子极性表面积104

7.重原子数量:24

8.表面电荷:0

9.复杂度:597

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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