1,3-Isobenzofurandione,4-chloro-
- 中文别名：3-氯代苯酐
- 中文释义：3-氯苯酐;3-氯代苯酐
- 英文别名：3-Chlorophthalic Anhydride;
4-chloro-2-benzofuran-1,3-dione;
4-Chloroisobenzofuran-1,3-dione;
3-CHLOROPHTHALIC ANHYDRIDE
- CAS No.：117-21-5
- 分子式：
C8H3ClO3
- 分子量：182.56
- 精确分子量：181.97700
- PSA：43.37000
- MDL：MFCD00023107
- InChI：InChI=1/C8H3ClO3/c9-5-3-1-2-4-6(5)8(11)12-7(4)10/h1-3H
- 分子结构式：
物化性质
- 外观与性状：
- 白色或淡黄色结晶粉末和块
- 密度：
- 1.594 g/cm3
- 熔点：
- 123-126 °C
- 沸点：
- 317.2ºC at 760 mmHg
- 闪点：
- 152.2ºC
- 折射率：
- 1.626
- 蒸汽压：
- 0.000392mmHg at 25°C
- 存储条件/存储方法：
密封储存，储存于阴凉、干燥的库房。
- 稳定性相关：
常温常压下稳定，避免与不相容材料接触。
3-氯代苯酐 安全信息
- 海关代码：
- 2942000000
- 危险类别码：
- R36/37/38
- 安全说明：
- S37/39-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。
: - 危险标志：
- Xi: Irritant;
安全信息
- 外观与性状：
- 白色或淡黄色结晶粉末和块
- 密度：
- 1.594 g/cm3
- 熔点：
- 123-126 °C
- 沸点：
- 317.2ºC at 760 mmHg
- 闪点：
- 152.2ºC
- 折射率：
- 1.626
- 蒸汽压：
- 0.000392mmHg at 25°C
- 存储条件/存储方法：
密封储存，储存于阴凉、干燥的库房。
- 稳定性相关：
常温常压下稳定，避免与不相容材料接触。
3-氯代苯酐 安全信息
- 海关代码：
- 2942000000
- 危险类别码：
- R36/37/38
- 安全说明：
- S37/39-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。
: - 危险标志：
- Xi: Irritant;
毒理性
- 生态数据：
对环境有危害，对水体有污染，禁止进入水体。
MSDS
Material Safety Data Sheet
Section1. Identification of the substance
Product Name:3-Chlorophthalic anhydride
Synonyms:
Section2. Hazards identification
Harmful by inhalation, in contact with skin, and if swallowed.
Section3. Composition/information on ingredients.
Ingredient name:3-Chlorophthalic anhydride
CAS number:117-21-5
Section4. 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.
Section5. 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.
Section6. 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.
Section7. 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.
Store in closed vessels.
Storage:
Section8. 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.
Section9. Physical and chemical properties
Appearance:Not specified
Boiling point:No data
No data
Melting point:
Flash point:No data
Density:No data
Molecular formula:C8H3ClO3
Molecular weight:182.6
Section10. Stability and reactivity
Conditions to avoid: Heat, flames and sparks.
Materials to avoid: Oxidizing agents.
Possible hazardous combustion products: Carbon monoxide, hydrogen chloride.
Section11. Toxicological information
No data.
Section12. Ecological information
No data.
Section13. 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.
Section14. Transportation information
Non-harzardous for air and ground transportation.
Section15. 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
分子结构数据
1、摩尔折射率：40.57
2、摩尔体积（cm3/mol）：114.5
3、等张比容（90.2K）：320.2
4、表面张力（dyne/cm）：61.1
5、介电常数：无可用的
6、极化率（10-24cm3）：16.08
7、单一同位素质量：181.977072 Da
8、标称质量：182 Da
9、平均质量：182.5606 Da
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:3
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43.4
7.重原子数量:12
8.表面电荷:0
9.复杂度:239
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
