抗氧剂 1222

抗氧剂 1222 基本信息
CAS号 976-56-7 分子式 C19H33O4P
分子量 356.43700 精确质量 　356.21200
PSA 　65.57000 LogP 　5.75330
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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 毒性 MSDS 结构与计算数据 上下游

基本信息 展开↓

CAS号：
976-56-7
分子式：
C19H33O4P
分子量：
356.43700
中文名称：
抗氧剂 1222
英文名称：
3,5-di-tert-butyl-4-hydroxybenzyl-phosphonic acid diethyl ester
中文别名：
抗氧剂 1222;
抗氧剂1222;
3,5-二叔丁基-4-羟基苯甲基磷酸二乙酯;
3,5-二叔丁基-4-羟基苄基二乙基膦酸酯
英文别名：
3,5-di-tert-butyl-4-hydroxybenzyl-phosphonic acid diethyl ester;
4-Hydroxy-3.5-di-tert.-butyl-phenyl-methan-phosphonsaeurediethylester;
EINECS 213-551-9;
diethyl (3,5-di-tert-butyl-4-hydroxyphenyl)methanephosphonate;
Diethyl ((3,5-bis(1,1-dimethylethyl)-4-hydroxyphenyl)methyl)phosphonate;
O,O-diethyl (3,5-ditert-butyl-4-hydroxybenzyl)phosphonate;
Phosphonic acid,[[3,5-bis(1,1-dimethylethyl)-4-hydroxyphenyl]methyl]-,diethyl ester;
diethyl 4-hydroxy-3,5-di-tert-butylbenzylphosphonate;
diethyl(3,5-di-tert-butyl-4-hydroxybenzyl)phosphonate
精确分子量/精确质量：
356.21200
极性分子表面积/PSA：
65.57000
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：
MFCD00227871
EINECS：
213-551-9
InChI：
InChI=1/C19H33O4P/c1-9-22-24(21,23-10-2)13-14-11-15(18(3,4)5)17(20)16(12-14)19(6,7)8/h11-12,20H,9-10,13H2,1-8H3

生产制备方法及用途展开↓

制备方法

由2,6-二叔丁基苯酚与甲醛、二甲胺反应生成3,5-二叔丁基-4-羟基苄基二甲胺,再与亚磷酸二乙酯缩合而得。把2,6-二叔丁基苯酚、甲醛、二甲胺加到乙醇中,在氮气保护下,于75-80℃、1-1.4MPa压力下反应,得到3,5-二叔丁基-4-羟基苄基二甲胺。然后,在甲醇钠催化下,与亚磷酸二乙酯反应,制得抗氧剂1222。

合成制备方法

由2,6-二叔丁基苯酚与甲醛、二甲胺反应生成3,5-二叔丁基-4-羟基苄基二甲胺，再与亚磷酸二乙酯缩合而得。把2,6-二叔丁基苯酚、甲醛、二甲胺加到乙醇中，在氮气保护下，于75-80℃、1-1.4MPa压力下反应，得到3,5-二叔丁基-4-羟基苄基二甲胺。然后，在甲醇钠催化下，与亚磷酸二乙酯反应，制得抗氧剂1222。

用途简介

1.抗氧剂1222（976-56-7）为含磷受阻酚抗氧剂，有很好的耐抽提性。特别适用于聚酯防老化，一般在缩聚前加入，因其也是聚酯的缩聚催化剂，用于淘汰目前毒性较大的催化剂三氧化二锑，由于本品不降低反应的速率，不与催化剂的残留物反应，而能保持聚酯熔体不受热氧化的降解，因雨大大地避免了缩聚物的变色和保持黏度的稳定。2.与紫外线吸收剂并用有协同效应。一般用量为0.3～1.0份。还可用于对苯二甲酸二甲酯的运输和储藏过程中，能有效地防止变黄的倾向。

用途

该品为含磷受阻酚抗氧剂，有很好的耐抽提性。特别适用于聚酯防老化。一般在缩聚前加入，因其是聚酯缩聚的催化剂。亦可用于聚酰胺作光稳定剂，并有抗氧作用。与紫外线吸收剂并用有协同效应。一般用量为0.3-1.0份。该品还可用作对苯二甲酸二甲酯在贮存和运输中的稳定剂。

物化性质展开↓

密度：
1.046g/cm3
熔点：
122 °C
沸点：
417ºC at 760mmHg
闪点：
206ºC
折射率：
1.491
存储条件/存储方法：

本品不需要特殊的安全措施，储存时注意防潮。按一般工业化学品来处理。

稳定性相关：

白色或微黄色结晶粉末,低毒。


其它信息：

1.       性状：白色或微黄色结晶性粉末。

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）：159-161

5.       沸点（ºC,常压）：未确定

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：未确定

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，20℃时在100ml下列溶剂中的溶解克数为：丙酮27，甲醇62，苯33，氯仿50，正己烷0.6，乙酸乙酯20，水0.01

安全信息展开↓

危险标志：
Xi: Irritant;

合成路线查看所有的合成路线

  • 794-53-6

    4-[(diethylamino)methyl]-2,6-bis(1,1-dimethylethyl)phenol

  • +

  • 762-04-9

    亚磷酸二乙酯

  • →

    ~94%

  • 976-56-7

    抗氧剂 1222

  • +

  • 109-89-7

    二乙胺

  • 87-97-8

    3,5-二叔丁基-4-羟基苄基甲基醚

  • +

  • 122-52-1

    亚磷酸三乙酯

  • →

    ~91%

  • 976-56-7

    抗氧剂 1222

  • 14387-17-8

    3,5-二-叔-丁基-4-羟基苯甲基乙酸酯

  • +

  • 122-52-1

    亚磷酸三乙酯

  • →

    ~79%

  • 976-56-7

    抗氧剂 1222

毒理性展开↓

毒理学数据：

小白鼠口服毒性LD50>5000ml/kg。

MSDS 展开↓

  Diethyl 3,5-Di-tert-butyl-4-hydroxybenzylphosphonate Revision number: 5
  SAFETY DATA SHEET
Section 1. IDENTIFICATION
  Product name:        Diethyl 3,5-Di-tert-butyl-4-hydroxybenzylphosphonate    
    
  Revision number:        5    
Section 2. HAZARDS IDENTIFICATION
  GHS classification
  PHYSICAL HAZARDS        Not classified    
    Not classified
  HEALTH HAZARDS
  ENVIRONMENTAL HAZARDS        Not classified    
  GHS label elements, including precautionary statements
  Pictograms or hazard symbols        None    
    No signal word
  Signal word
  Hazard statements        None    
    None
  Precautionary statements:
Section 3. COMPOSITION/INFORMATION ON INGREDIENTS
  Substance/mixture:        Substance    
  Components:        Diethyl 3,5-Di-tert-butyl-4-hydroxybenzylphosphonate    
  Percent:        >98.0%(LC)    
  CAS Number:        976-56-7    
  Synonyms:        3,5-Di-tert-butyl-4-hydroxybenzylphosphonic Acid Diethyl Ester    
  Chemical Formula:        C19H33O4P    
Section 4. FIRST AID MEASURES
  Inhalation:        Remove victim to fresh air and keep at rest in a position comfortable for breathing.    
    Get medical advice/attention if you feel unwell.
  Skin contact:        Remove/Take off immediately all contaminated clothing. Rinse skin with    
    water/shower. 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:        Get medical advice/attention if you feel unwell. Rinse mouth.    
  Protection of first-aiders:        A rescuer should wear personal protective equipment, such as rubber gloves and air-    
    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.    
  Diethyl 3,5-Di-tert-butyl-4-
  hydroxybenzylphosphonate
Section 5. FIRE-FIGHTING MEASURES
  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
    Use personal protective equipment. Keep people away from and upwind of spill/leak.
  Personal precautions,
  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
    Handling is performed in a well ventilated place. Wear suitable protective equipment.
  Technical measures:
    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
    Install a closed system or local exhaust as possible so that workers should not be
  Engineering controls:
    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.    
  Eye protection:        Safety glasses. A face-shield, if the situation requires.    
  Skin and body protection: Protective clothing. Protective boots, if the situation requires.
Section 9. PHYSICAL AND CHEMICAL PROPERTIES
  Physical state (20°C):        Solid    
  Form:        Crystal- Powder    
    White - Almost white
  Colour:
  Odour:        No data available    
  pH: No data available
  Melting point/freezing point:122°C
    No data available
  Boiling point/range:
  Flash point:        No data available    
  Flammability or explosive
  limits:
    No data available
  Lower:
  Upper:        No data available    
    No data available
  Relative density:
  Solubility(ies):
    No data available
  [Water]
  [Other solvents]
    Methanol
  Soluble:
  Diethyl 3,5-Di-tert-butyl-4-
  hydroxybenzylphosphonate
Section 10. STABILITY AND REACTIVITY
  Chemical stability:        Stable under proper conditions.    
  Possibility of hazardous No special reactivity has been reported.
  reactions:
  Incompatible materials: Oxidizing agents
  Hazardous decomposition Carbon monoxide, Carbon dioxide, Phosphorus oxides
  products:
Section 11. TOXICOLOGICAL INFORMATION
    No data available
  Acute Toxicity:
  Skin corrosion/irritation: No data available
    No data available
  Serious eye
  damage/irritation:
  Germ cell mutagenicity: No data available
  Carcinogenicity:
    No data available
  IARC =
  NTP =        No data available    
    No data available
  Reproductive toxicity:
Section 12. ECOLOGICAL INFORMATION
  Ecotoxicity:
  Fish:        No data available    
  Crustacea:        No data available    
  Algae:        No data available    
  Persistence / degradability: No data available
  Bioaccumulative        No data available    
  potential(BCF):
  Mobility in soil
  Log Pow:        No data available    
  Soil adsorption (Koc):        No data available    
  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.
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.
  Diethyl 3,5-Di-tert-butyl-4-
  hydroxybenzylphosphonate

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：98.72

2、   摩尔体积（cm3/mol）：340.4

3、   等张比容（90.2K）：825.7

4、   表面张力（dyne/cm）：34.6

5、   极化率（10-24cm3）：39.13

计算化学数据

1.疏水参数计算参考值（XlogP）:4.7

2.氢键供体数量:1

3.氢键受体数量:4

4.可旋转化学键数量:8

5.互变异构体数量:2

6.拓扑分子极性表面积55.8

7.重原子数量:24

8.表面电荷:0

9.复杂度:402

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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