2-羟基膦酰基乙酸

2-羟基膦酰基乙酸 基本信息
CAS号 4721-24-8 分子式 C6H15O3P
分子量 166.15500 精确质量  166.07600
PSA  67.34000 LogP  1.74440

基本信息 展开↓

CAS号:
4721-24-8
3D弹球模型:
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分子式:
C6H15O3P
分子量:
166.15500
中文名称:
2-羟基膦酰基乙酸
英文名称:
N-HEXYLPHOSPHONIC ACID
中文别名:
2-羟基膦酰基乙酸;
正己基磷酸;
P-己基磷酸
英文别名:
N-HEXYLPHOSPHONIC ACID;
hexyl-phosphonic acid;
Hexyl-phosphonsaeure;
Hexylphosphonic acid;
hexanephosphonic acid;
n-Hexylphosphonic acid,,min.;
1-Hexylphosphonic acid
精确分子量/精确质量:
166.07600
极性分子表面积/PSA:
67.34000
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。
InChI:
The Key: GJWAEWLHSDGBGG-UHFFFAOYSA-N

物化性质展开↓

密度:
1.132 g/cm3
熔点:
108-110ºC
沸点:
299.7ºC at 760 mmHg
闪点:
135ºC
存储条件/存储方法:

 

 密闭于阴凉干燥环境中

稳定性相关:

 

遵照规定使用和储存则不会分解。

其它信息:

1.       性状:无可用

2.       密度(g/mL,25/4):无可用

3.       相对蒸汽密度(g/mL,空气=1):无可用

4.       熔点(ºC):108-110

5.       沸点(ºC,常压):无可用

6.       沸点(ºC,5.2kPa):无可用

7.       折射率:无可用

8.       闪点(ºC):无可用

9.       比旋光度(º):无可用

10.    自燃点或引燃温度(ºC):无可用

11.    蒸气压(kPa,25ºC):无可用

12.    饱和蒸气压(kPa,60ºC):无可用

13.    燃烧热(KJ/mol):无可用

14.    临界温度(ºC):无可用

15.    临界压力(KPa):无可用

16.    油水(辛醇/水)分配系数的对数值:无可用

17.    爆炸上限(%,V/V):无可用

18.    爆炸下限(%,V/V):无可用

19.    溶解性:无可用

安全信息展开↓

危险类别码:
R22;R34;R43;R48/22
安全说明:
S1/2-S22-S26-S36/37/39-S45

合成路线查看所有的合成路线

  • 16165-66-5

    己基膦酸二乙基酯

  • ~99%

  • 4721-24-8

    2-羟基膦酰基乙酸

  • 110-54-3

    正己烷

  • 4721-24-8

    2-羟基膦酰基乙酸

  • 928-64-3

    己二氯化膦

  • 4721-24-8

    2-羟基膦酰基乙酸

毒理性展开↓

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↓


Section 1: Product Identification
   Chemical Name:       n-Hexylphosphonic acid, min. 97%    
   CAS Registry Number:       4721-24-8    
   Formula:       CH3(CH2)5P(O)(OH)2    
   EINECS Number:       none    
   Chemical Family:       organic phosphonic acid    
   Synonym:       1-Hexylphosphonic acid    

Section 2: Composition and Information on Ingredients
   Ingredient       CAS Number       Percent       ACGIH (TWA)       OSHA (PEL)    
   Title compound       4721-24-8       100%       no data       no data    

Section 3: Hazards Identification
   Emergency Overview:       Irritating to skin, eyes and respiratory tract.    
   Primary Routes of Exposure:       Inhalation, skin, eyes    
   Eye Contact:       Dust causes moderate to severe irritation of the eyes.    
   Skin Contact:       Causes irritation to the skin    
   Inhalation:       Causes irritation to the nose, mucous membranes and respiratory tract    
   Ingestion:       No information on the physiological effects of ingestion. May be harmful if swallowed.    
   Acute Health Affects:       Irritating to skin, eyes and respiratory tract.    
   Chronic Health Affects:       No information available on long-term chronic effects    
   NTP:       No    
   IARC:       No    
   OSHA:       No    

SECTION 4: First Aid Measures
   Immediately flush the eyes with copious amounts of water for at least 10-15 minutes. A victim may need
   Eye Exposure:
   assistance in keeping their eye lids open. Get immediate medical attention.
   Wash the affected area with water. Remove contaminated clothes if necessary. Seek medical assistance if
   Skin Exposure:
   irritation persists.
   Remove the victim to fresh air. Closely monitor the victim for signs of respiratory problems, such as difficulty
   Inhalation:
   in breathing, coughing, wheezing, or pain. In such cases seek immediate medical assistance.
   Seek medical attention immediately. Keep the victim calm. Give the victim water (only if conscious). Induce
   Ingestion:
   vomiting only if directed by medical personnel.

SECTION 5: Fire Fighting Measures
   Flash Point:       no data    
   Autoignition Temperature:       no data    
   Explosion Limits:       no data    
   Extinguishing Medium:       carbon dioxide, dry chemical or foam    
   If this product is involved in a fire, fire fighters should be equipped with a NIOSH approved positive pressure
   Special Fire Fighting Procedures:
   self-contained breathing apparatus and full protective clothing.
   Hazardous Combustion and       If involved in a fire, this material may emit irritating organic fumes    
   Decomposion Products:
   Unusual Fire or Explosion Hazards: No unusual fire or explosion hazards

SECTION 6: Accidental Release Measures
   Small spills can be mixed with vermiculite, sodium carbonate or other suitable non-combustible adsorbent and
   Spill and Leak Procedures:
   swept up.

SECTION 7: Handling and Storage
   Handling and Storage:       Store in a tightly sealed container in a cool, dry place.    

SECTION 8: Exposure Controls and Personal Protection
   Eye Protection:       Always wear approved safety glasses when handling a chemical substance in the laboratory.    
   Skin Protection:       Wear protective clothing and gloves. Consult with glove manufacturer to determine the proper type of glove.    
   Ventilation:       It is imperative that this material be handled in an efficient fume hood.    
   If ventilation is not available a respirator should be worn. The use of respirators requires a Respirator
   Respirator:
   Protection Program to be in compliance with 29 CFR 1910.134.
   Ventilation:       It is imperative that this material be handled in an efficient fume hood.    
   Additional Protection:       No additional protection required.    

SECTION 9: Physical and Chemical Properties
   Color and Form:       white to off-white powder    
   Molecular Weight:       166.16    
   Melting Point:       105-106°    
   Boiling Point:       no data    
   Vapor Pressure:       no data    
   Specific Gravity:       no data    
   Odor:       not determined    
   Solubility in Water:       insoluble    

SECTION 10: Stability and Reactivity
   Stability:       air and moisture stable    
   Hazardous Polymerization:       no hazardous polymerization    
   Conditions to Avoid:       none    
   Incompatibility:       oxidizing agents    
   Decomposition Products:       carbon dioxide, carbon monoxide and organic fumes    

SECTION 11: Toxicological Information
   RTECS Data:       No information available in the RTECS files    
   Carcinogenic Effects:       no data    
   Mutagenic Effects:       no data    
   Tetratogenic Effects:       no data    

SECTION 12: Ecological Information
   Ecological Information:       No information available    

SECTION 13: Disposal Considerations
   Disposal:       Dispose of according to local, state and federal regulations    

SECTION 14: Transportation
   Shipping Name (CFR):       Non-hazardous    
   Hazard Class (CFR):       NA    
   Additional Hazard Class (CFR):       NA    
   Packaging Group (CFR):       NA    
   UN ID Number (CFR):       NA    
   Shipping Name (IATA):       Non-hazardous    
   Hazard Class (IATA):       NA    
   Additional Hazard Class (IATA):       NA    
   Packaging Group (IATA):       NA    
   UN ID Number (IATA):       NA    

SECTION 15: Regulatory Information
   TSCA:       Not listed in the TSCA inventory    
   SARA (Title 313):       Title compound not listed    
   Second Ingredient:       none    


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:39.78

2、   摩尔体积(m3/mol):146.7

3、   等张比容(90.2K):376.4

4、   表面张力(dyne/cm):43.3

5、   极化率10-24cm3):15.77

计算化学数据


1、   疏水参数计算参考值(XlogP):0.7

2、   氢键供体数量:2

3、   氢键受体数量:3

4、   可旋转化学键数量:5

5、   拓扑分子极性表面积(TPSA):57.5

6、   重原子数量:10

7、   表面电荷:0

8、   复杂度:118

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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