正十二烷基磷酸

正十二烷基磷酸 基本信息
CAS号 5137-70-2 分子式 C12H27O3P
分子量 250.31500 精确质量  250.17000
PSA  67.34000 LogP  4.08500

基本信息 展开↓

CAS号:
5137-70-2
3D弹球模型:
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分子式:
C12H27O3P
分子量:
250.31500
中文名称:
正十二烷基磷酸
英文名称:
N-Dodecylphosphonic Acid
中文别名:
正十二烷基磷酸;
1-十二烷基膦酸
英文别名:
N-Dodecylphosphonic Acid;
dodecylphosphonic acid;
N-DODECYLPHOSPHONIC ACID;
1-Dodecylphosphonic acid
精确分子量/精确质量:
250.17000
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。
贝尔斯坦号/MDL:
MFCD00015832
EINECS:
225-897-8
InChI:
InChI=1/C12H27O3P/c1-2-3-4-5-6-7-8-9-10-11-12-16(13,14)15/h2-12H2,1H3,(H2,13,14,15)

物化性质展开↓

密度:
1.018 g/cm3
熔点:
68-70ºC
沸点:
383.8ºC at 760 mmHg
闪点:
185.9ºC
折射率:
1.462
存储条件/存储方法:

 避光,阴凉干燥处,密封保存

稳定性相关:

常温常压下稳定

其它信息:

1.       性状:白色晶体

2.       密度:不确定

3.       相对蒸汽密度(g/mL,空气=1):不确定

4.       熔点(ºC):92-96

5.       沸点(ºC,常压):不确定

6.       沸点(ºC,25mmHg):不确定

7.       折光率(nD20):不确定

8.       闪点(°C):不确定

9.       比旋光度(º, C=1, EtOH):不确定

10.    自燃点或引燃温度(ºC):不确定

11.    蒸气压(kPa,25ºC):不确定

12.    饱和蒸气压(kPa,60ºC):不确定

13.    燃烧热(KJ/mol):不确定

14.    临界温度(ºC):不确定

15.    临界压力(KPa):不确定

16.    油水(辛醇/水)分配系数的对数值:不确定

17.    爆炸上限(%,V/V):不确定

18.    爆炸下限(%,V/V):不确定

19.    溶解性:不确定

安全信息展开↓

包装等级:
III
海关代码:
2931900090

合成路线查看所有的合成路线

  • 16693-57-5

    1-dimethoxyphosphoryldodecane

  • ~87%

  • 5137-70-2

    正十二烷基磷酸

  • 4844-38-6

    十二烷基膦酸二乙基酯

  • 5137-70-2

    正十二烷基磷酸

  • 112-41-4

    1-十二烯

  • 5137-70-2

    正十二烷基磷酸

毒理性展开↓

CHEMICAL IDENTIFICATION

RTECS NUMBER :
SZ7875000
CHEMICAL NAME :
Phosphonic acid, dodecyl-
CAS REGISTRY NUMBER :
5137-70-2
BEILSTEIN REFERENCE NO. :
1778341
LAST UPDATED :
199712
DATA ITEMS CITED :
4
MOLECULAR FORMULA :
C12-H27-O3-P
MOLECULAR WEIGHT :
250.36
WISWESSER LINE NOTATION :
QPQO&12

HEALTH HAZARD DATA

ACUTE TOXICITY DATA

TYPE OF TEST :
LDLo - Lowest published lethal dose
ROUTE OF EXPOSURE :
Intraperitoneal
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
500 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
CBCCT* "Summary Tables of Biological Tests," National Research Council Chemical-Biological Coordination Center. (National Academy of Science Library, 2101 Constitution Ave., NW, Washington, DC 20418) Volume(issue)/page/year: 9,132,1957
毒理学数据:

1、急性毒性:小鼠腹腔LDLo500 mg/kg
2主要的刺激性影响

在皮肤上面:在皮肤和粘膜上造成腐蚀性影响,刺激皮肤和粘膜

   在眼睛上面:强烈腐蚀性影响,刺激的影响

   致敏作用:没有已知的敏化影响

生态数据:

通常对水是不危害的,若无政府许可,勿将材料排入周围环境

MSDS 展开↓


Section 1: Product Identification
   Chemical Name:       n-Dodecylphosphonic acid, min. 97%    
   CAS Registry Number:       5137-70-2    
   Formula:       CH3(CH2)11P(O)(OH)2    
   EINECS Number:       225-897-8    
   Chemical Family:       organic phosphonic acid    
   Synonym:       1-Dodecanephosphonic acid    

Section 2: Composition and Information on Ingredients
   Ingredient       CAS Number       Percent       ACGIH (TWA)       OSHA (PEL)    
   Title compound       5137-70-2       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:       250.31    
   Melting Point:       96-98°    
   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:       Intraperitoneal(mouse); LDLo: 500mg/kg.    
   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:       Listed in the TSCA inventory    
   SARA (Title 313):       Title compound not listed    
   Second Ingredient:       none    


SECTION 16 - ADDITIONAL INFORMATION
N/A

海关数据查看详细

中国海关编码:2931900090

概述:
2931900090. 其他有机-无机化合物. 增值税率:17.0%. 退税率:13.0%. 监管条件:AB(入境货物通关单,出境货物通关单). 最惠国关税:6.5%. 普通关税:30.0%
摘要/Summary:
2931900090. other organo-inorganic compounds. VAT:17.0%. Tax rebate rate:13.0%. Supervision conditions:AB(certificate of inspection for goods inward,certificate of inspection for goods outward). MFN tariff:6.5%. General tariff:30.0%

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:67.58

2、   摩尔体积(m3/mol):245.7

3、   等张比容(90.2K):615.1

4、   表面张力(dyne/cm):39.2

5、   极化率10-24cm3):26.79

计算化学数据


1.疏水参数计算参考值(XlogP):4

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:11

5.互变异构体数量:无

6.拓扑分子极性表面积57.5

7.重原子数量:16

8.表面电荷:0

9.复杂度:189

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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