3,4,5,6-四氯-1,2-苯二甲酸半水合物

3,4,5,6-四氯-1,2-苯二甲酸半水合物 基本信息
CAS号 632-58-6 分子式 C8H2Cl4O4
分子量 303.91100 精确质量 　301.87100
PSA 　74.60000 LogP 　3.69660
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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：
632-58-6
3D弹球模型：
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分子式：
C8H2Cl4O4
分子量：
303.91100
中文名称：
3,4,5,6-四氯-1,2-苯二甲酸半水合物
英文名称：
Tetrachlorophthalic Acid
中文别名：
3,4,5,6-四氯-1,2-苯二甲酸半水合物;
四氯邻苯二甲酸半水合物;
四氯酞酸半水合物;
四氯邻苯二甲酸
英文别名：
Tetrachlorophthalic Acid;
Tetrachlorophthalic acid
精确分子量/精确质量：
301.87100
极性分子表面积/PSA：
74.60000
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。
EINECS：
211-181-2
PubChem：
24852085
InChI：
InChI=1/C8H2Cl4O4/c9-3-1(7(13)14)2(8(15)16)4(10)6(12)5(3)11/h(H,13,14)(H,15,16)

生产制备方法及用途展开↓

制备方法

主要用于医药;染料等中间体。

用途简介

用途

主要用于医药；染料等中间体。

物化性质展开↓

外观与性状：
白色结晶粉末
密度：
1.872 g/cm3
熔点：
98°C
沸点：
439.1ºC at 760 mmHg
闪点：
219.4ºC
水溶解性：
Sparingly soluble
折射率：
1.656
存储条件/存储方法：

储存于阴凉、通风的库房。远离火种、热源。包装密封。应与氧化剂、碱类、食用化学品分开存放，切忌混储。

稳定性相关：

远离氧化物。

其它信息：

1.       性状：白色片状物。

2.       密度（g/mL,25/4℃）：未确定

3.       相对蒸汽密度（g/mL,空气=1）：未确定

4.       熔点（ºC）：97.8

5.       沸点（ºC,常压）：426

6.       沸点（ºC,5.2kPa）：未确定

7.       折射率：未确定

8.       闪点（ºC）：未确定

9.       比旋光度（º）：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：3.38

17.    爆炸上限（%,V/V）：未确定

18.    爆炸下限（%,V/V）：未确定

19.    溶解性：微溶于水。

安全信息展开↓

危险类别码：
R36/37/38
安全说明：
S36/37/39
RTECS号：
TI2795000
安全标志：
:

合成路线查看所有的合成路线

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    3,4,5,6-四氯-1,2-苯二甲酸半水合物

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化学图谱

  1. 四氯酞酸质谱(MS)

  2. 四氯酞酸红外图谱(IR1)

  3. 四氯酞酸红外图谱(IR2)

  4. 四氯酞酸Raman光谱

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毒理性展开↓

CHEMICAL IDENTIFICATION

RTECS NUMBER :
TI2795000
CHEMICAL NAME :
Phthalic acid, tetrachloro-
CAS REGISTRY NUMBER :
632-58-6
BEILSTEIN REFERENCE NO. :
1914906
LAST UPDATED :
199701
DATA ITEMS CITED :
3
MOLECULAR FORMULA :
C8-H2-Cl4-O4
MOLECULAR WEIGHT :
303.90

HEALTH HAZARD DATA

ACUTE TOXICITY DATA

TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
4640 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
NNGADV Nippon Noyaku Gakkaishi. Journal of the Pesticide Science Society of Japan. (Nippon Noyaku Gakkai, 1-43-11, Komagome, Toshima-ku, Tokyo 170, Japan) V.1- 1976- Volume(issue)/page/year: 1,283,1976 *** NIOSH STANDARDS DEVELOPMENT AND SURVEILLANCE DATA *** NIOSH OCCUPATIONAL EXPOSURE SURVEY DATA : NOHS - National Occupational Hazard Survey (1974) NOHS Hazard Code - 84226 No. of Facilities: 21 (estimated) No. of Industries: 1 No. of Occupations: 2 No. of Employees: 41 (estimated)
毒理学数据：

1、急性毒性：小鼠（口服）LD50：4,640mg/kg
 由于食盐的LD50是3,000 mg/kg，BPA的急性毒性程度与食盐同。

生态数据：

该物质对环境可能有危害，对水体应给予特别注意。

MSDS 展开↓

  Tetrachlorophthalic Acid Hemihydrate
  SAFETY DATA SHEET
Section 1. IDENTIFICATION
  Product name:        Tetrachlorophthalic Acid Hemihydrate    
Section 2. HAZARDS IDENTIFICATION
  GHS classification
  PHYSICAL HAZARDS        Not classified    
  HEALTH HAZARDS
  Acute toxicity (Oral)        Category 5    
    Category 2
  Skin corrosion/irritation
  Serious eye damage/eye irritation        Category 2A    
    Not classified
  ENVIRONMENTAL HAZARDS
  GHS label elements, including precautionary statements
  Pictograms or hazard symbols
  Signal word        Warning    
  Hazard statements        May be harmful if swallowed    
    Causes skin irritation
    Causes serious eye irritation
  Precautionary statements:
    Wash hands thoroughly after handling.
  [Prevention]
    Wear protective gloves/eye protection/face protection.
    IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses,
  [Response]
    if present and easy to do. Continue rinsing.
    If eye irritation persists: Get medical advice/attention.
    IF ON SKIN: Gently wash with plenty of soap and water.
    If skin irritation occurs: Get medical advice/attention.
    Take off contaminated clothing and wash before reuse.
    Call a POISON CENTER or doctor/physician if you feel unwell.
Section 3. COMPOSITION/INFORMATION ON INGREDIENTS
  Substance/mixture:        Substance    
  Components:        Tetrachlorophthalic Acid Hemihydrate    
  Percent:        >98.0%(T)    
  CAS Number:        632-58-6    
  Chemical Formula:        C8H2Cl4O4·½H2O    
  Tetrachlorophthalic Acid Hemihydrate
Section 4. FIRST AID MEASURES
  Inhalation:        Remove victim to fresh air and keep at rest in a position comfortable for breathing.    
    Call a POISON CENTER or doctor/physician if you feel unwell.
  Skin contact:        Remove/Take off immediately all contaminated clothing. Gently wash with plenty of    
    soap and water. If skin irritation or rash occurs: Get medical advice/attention.
  Eye contact:        Rinse cautiously with water for several minutes. Remove contact lenses, if present    
    and easy to do. Continue rinsing. If eye irritation persists: Get medical
    advice/attention.
  Ingestion:        Call a POISON CENTER or doctor/physician if you feel unwell. Rinse mouth.    
    A rescuer should wear personal protective equipment, such as rubber gloves and air-
  Protection of first-aiders:
    tight goggles.
Section 5. FIRE-FIGHTING MEASURES
  Suitable extinguishing        Dry chemical, foam, water spray, carbon dioxide.    
  media:
  Specific hazards arising Take care as it may decompose upon combustion or in high temperatures to
  from the chemical:        generate poisonous fume.    
  Precautions for firefighters: Fire-extinguishing work is done from the windward and the suitable fire-extinguishing
    method according to the surrounding situation is used. Uninvolved persons should
    evacuate to a safe place. In case of fire in the surroundings: Remove movable
    containers if safe to do so.
  Special protective        When extinguishing fire, be sure to wear personal protective equipment.    
  equipment for firefighters:
Section 6. ACCIDENTAL RELEASE MEASURES
  Personal precautions,        Use personal protective equipment. Keep people away from and upwind of spill/leak.    
  protective equipment and Entry to non-involved personnel should be controlled around the leakage area by
  emergency procedures: roping off, etc.
  Environmental precautions: Prevent product from entering drains.
  Methods and materials for Sweep dust to collect it into an airtight container, taking care not to disperse it.
  containment and cleaning Adhered or collected material should be promptly disposed of, in accordance with
  up: appropriate laws and regulations.
Section 7. HANDLING AND STORAGE
  Precautions for safe handling
  Technical measures:        Handling is performed in a well ventilated place. Wear suitable protective equipment.    
    Prevent dispersion of dust. Wash hands and face thoroughly after handling.
    Use a local exhaust if dust or aerosol will be generated.
  Advice on safe handling: Avoid contact with skin, eyes and clothing.
  Conditions for safe storage, including any
  incompatibilities
  Storage conditions:        Keep container tightly closed. Store in a cool and dark place.    
    Store away from incompatible materials such as oxidizing agents.
  Packaging material:        Comply with laws.    
Section 8. EXPOSURE CONTROLS / PERSONAL PROTECTION
  Engineering controls:        Install a closed system or local exhaust as possible so that workers should not be    
    exposed directly. Also install safety shower and eye bath.
  Personal protective equipment
  Respiratory protection: Dust respirator. Follow local and national regulations.
  Hand protection:        Protective gloves.    
    Safety glasses. A face-shield, if the situation requires.
  Eye protection:
  Skin and body protection: Protective clothing. Protective boots, if the situation requires.
Section 9. PHYSICAL AND CHEMICAL PROPERTIES
  Physical state (20°C):        Solid    
    Crystal- Powder
  Form:
  Tetrachlorophthalic Acid Hemihydrate
Section 9. PHYSICAL AND CHEMICAL PROPERTIES
  Colour:        White    
  Odour:        No data available    
  pH: No data available
  Melting point/freezing point:No data available
  Boiling point/range:        No data available    
  Flash point:        No data available    
  Flammability or explosive
  limits:
  Lower:        No data available    
  Upper:        No data available    
  Relative density:        No data available    
  Solubility(ies):
  [Water]        No data available    
  [Other solvents]
  Soluble:        Methanol    
  Log Pow:        3.2    
Section 10. STABILITY AND REACTIVITY
    Stable under proper conditions.
  Chemical stability:
  Possibility of hazardous No special reactivity has been reported.
  reactions:
  Incompatible materials: Oxidizing agents
  Hazardous decomposition Carbon monoxide, Carbon dioxide, Hydrogen chloride
  products:
Section 11. TOXICOLOGICAL INFORMATION
  Acute Toxicity:        orl-mus LD50:4640 mg/kg    
  Skin corrosion/irritation: No data available
  Serious eye        No data available    
  damage/irritation:
  Germ cell mutagenicity: No data available
  Carcinogenicity:
  IARC =        No data available    
  NTP =        No data available    
  Reproductive toxicity:        No data available    
  RTECS Number:        TI2795000    
Section 12. ECOLOGICAL INFORMATION
  Ecotoxicity:
    No data available
  Fish:
  Crustacea:        No data available    
    No data available
  Algae:
  Persistence / degradability: No data available
    No data available
  Bioaccumulative
  potential(BCF):
  Mobility in soil
  Log Pow:        3.2    
    No data available
  Soil adsorption (Koc):
  Henry's Law        No data available    
  constant(PaM3/mol):
Section 13. DISPOSAL CONSIDERATIONS
    Recycle to process, if possible. Consult your local regional authorities. You may be able to dissolve or mix material
    with a 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.
  Tetrachlorophthalic Acid Hemihydrate
Section 14. TRANSPORT INFORMATION
  Hazards Class:        Does not correspond to the classification standard of the United Nations    
  UN-No:        Not listed    
Section 15. REGULATORY INFORMATION
  Safe management ordinance of dangerous chemical product (State Council announces on January 26, 2002
  and revised on February 16,2011): Safe use and production, the storage of a dangerous chemical, transport,
    loading and unloading were prescribed.

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：59.69

2、   摩尔体积（m3/mol）：162.2

3、   等张比容（90.2K）：475.0

4、   表面张力（dyne/cm）：73.3

5、   极化率（10-24cm3）：23.66

 

计算化学数据

1、   疏水参数计算参考值（XlogP）：3.5

2、   氢键供体数量：2

3、   氢键受体数量：4

4、   可旋转化学键数量：2

5、   拓扑分子极性表面积（TPSA）：74.6

6、   重原子数量：16

7、   表面电荷：0

8、   复杂度：280

9、   同位素原子数量：0

10、   确定原子立构中心数量：0

11、   不确定原子立构中心数量：0

12、   确定化学键立构中心数量：0

13、   不确定化学键立构中心数量：0

14、   共价键单元数量：1

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