2-氧代-4-苯丁基磷酸二甲酯

2-氧代-4-苯丁基磷酸二甲酯 基本信息
CAS号 41162-19-0 分子式 C12H17O4P
分子量 256.23500 精确质量  256.08600
PSA  62.41000 LogP  2.67420

基本信息 展开↓

CAS号:
41162-19-0
3D弹球模型:
立即前往扯扯看
分子式:
C12H17O4P
分子量:
256.23500
中文名称:
2-氧代-4-苯丁基磷酸二甲酯
英文名称:
Dimethyl (2-oxo-4-phenylbutyl)phosphonate
中文别名:
2-氧代-4-苯丁基磷酸二甲酯;
2-氧基-4-苯基丁基膦酸二甲酯
英文别名:
Dimethyl (2-oxo-4-phenylbutyl)phosphonate;
1-dimethoxyphosphoryl-4-phenylbutan-2-one
精确分子量/精确质量:
256.08600
极性分子表面积/PSA:
62.41000
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:
InChI=1/C12H17O4P/c1-15-17(14,16-2)10-12(13)9-8-11-6-4-3-5-7-11/h3-7H,8-10H2,1-2H3

物化性质展开↓

外观与性状:
透明黄色液体
密度:
1.152 g/cm3
熔点:
120-122 (0.5 MMHG)ºC
沸点:
120-122 °C (0.5 mmHg)
闪点:
>110°C
折射率:
1.494
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):无可用

5.       沸点(ºC,常压):120-122/0.5mmHg

6.       沸点(ºC,5.2kPa):无可用

7.       折射率:无可用

8.       闪点(ºC):>110

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↓

海关代码:
2931900090
危险类别码:
R36/37/38
安全说明:
24/25
安全标志:
S24/25:防止皮肤和眼睛接触。
危险标志:
Xi

合成路线查看所有的合成路线

  • 103-25-3

    3-苯丙酸甲酯

  • +

  • 756-79-6

    甲基膦酸二甲酯

  • ~95%

  • 41162-19-0

    2-氧代-4-苯丁基磷酸二甲酯

  • 352276-27-8

    1-iodo-4-phenylbutan-2-one

  • +

  • 121-45-9

    三甲氧基磷

  • ~60%

  • 41162-19-0

    2-氧代-4-苯丁基磷酸二甲酯

  • 4202-14-6

    丙酮基膦酸二甲酯

  • +

  • 100-44-7

    苄基氯

  • 41162-19-0

    2-氧代-4-苯丁基磷酸二甲酯

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↓

Name: Dimethyl (2-oxo-4-phenylbutyl)phosphonate tech. 85% Material Safety Data Sheet
Synonym: None Known
CAS: 41162-19-0
Section 1 - Chemical Product   MSDS Name:Dimethyl (2-oxo-4-phenylbutyl)phosphonate tech. 85% Material Safety Data Sheet
Synonym:None Known

Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS
CAS# Chemical Name content EINECS#
41162-19-0 Dimethyl (2-oxo-4-phenylbutyl)phosphon 85% unlisted
Hazard Symbols: None Listed.
Risk Phrases: None Listed.

Section 3 - HAZARDS IDENTIFICATION
  EMERGENCY OVERVIEW
The toxicological properties of this material have not been fully investigated.
Potential Health Effects
Eye:
May cause eye irritation.
Skin:
May cause skin irritation. May be harmful if absorbed through the skin.
Ingestion:
May cause irritation of the digestive tract. The toxicological properties of this substance have not been fully investigated. May be harmful if swallowed.
Inhalation:
May cause respiratory tract irritation. The toxicological properties of this substance have not been fully investigated. May be harmful if inhaled.
Chronic:
No information found.

Section 4 - FIRST AID MEASURES
  Eyes: In case of contact, immediately flush eyes with plenty of water for at least 15 minutes. Get medical aid.
Skin:
In case of contact, flush skin with plenty of water. Remove contaminated clothing and shoes. Get medical aid if irritation develops and persists. Wash clothing before reuse.
Ingestion:
If swallowed, do not induce vomiting unless directed to do so by medical personnel. Never give anything by mouth to an unconscious person. Get medical aid.
Inhalation:
If inhaled, remove to fresh air. If not breathing, give artificial respiration. If breathing is difficult, give oxygen. Get medical aid.
Notes to Physician:
Treat symptomatically and supportively.

Section 5 - FIRE FIGHTING MEASURES
  General Information:
As in any fire, wear a self-contained breathing apparatus in pressure-demand, MSHA/NIOSH (approved or equivalent), and full protective gear. During a fire, irritating and highly toxic gases may be generated by thermal decomposition or combustion.
Extinguishing Media:
Use water spray, dry chemical, carbon dioxide, or chemical foam.

Section 6 - ACCIDENTAL RELEASE MEASURES
  General Information: Use proper personal protective equipment as indicated in Section 8.
Spills/Leaks:
Absorb spill with inert material (e.g. vermiculite, sand or earth), then place in suitable container. Avoid runoff into storm sewers and ditches which lead to waterways. Clean up spills immediately, observing precautions in the Protective Equipment section. Provide ventilation.

Section 7 - HANDLING and STORAGE
  Handling:
Wash thoroughly after handling. Use with adequate ventilation. Avoid breathing dust, vapor, mist, or gas. Avoid contact with eyes, skin, and clothing. Keep container tightly closed. Avoid ingestion and inhalation.
Storage:
Store in a cool, dry place. Store in a tightly closed container.
Store in a cool, dry, well-ventilated area away from incompatible substances.

Section 8 - EXPOSURE CONTROLS, PERSONAL PROTECTION
  Engineering Controls:
Facilities storing or utilizing this material should be equipped with an eyewash facility and a safety shower. Use adequate ventilation to keep airborne concentrations low.
Exposure Limits CAS# 41162-19-0: Personal Protective Equipment Eyes: Wear appropriate protective eyeglasses or chemical safety goggles as described by OSHA's eye and face protection regulations in 29 CFR 1910.133 or European Standard EN166.
Skin:
Wear appropriate protective gloves to prevent skin exposure.
Clothing:
Wear appropriate protective clothing to prevent skin exposure.
Respirators:
Follow the OSHA respirator regulations found in 29 CFR 1910.134 or European Standard EN 149. Use a NIOSH/MSHA or European Standard EN 149 approved respirator if exposure limits are exceeded or if irritation or other symptoms are experienced.

Section 9 - PHYSICAL AND CHEMICAL PROPERTIES
 
Physical State: Clear liquid
Color: yellow
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: 120-122 deg C @ 0.5mmg
Freezing/Melting Point: Not available.
Autoignition Temperature: Not available.
Flash Point: Not available.
Explosion Limits, lower: Not available.
Explosion Limits, upper: Not available.
Decomposition Temperature:
Solubility in water:
Specific Gravity/Density:
Molecular Formula: C12H17O4P
Molecular Weight: 256.0904

Section 10 - STABILITY AND REACTIVITY
  Chemical Stability:
Not currently available.
Conditions to Avoid:
None reported.
Incompatibilities with Other Materials:
Strong oxidizing agents.
Hazardous Decomposition Products:
Phosphine, carbon monoxide, oxides of phosphorus, carbon dioxide.
Hazardous Polymerization: Has not been reported

Section 11 - TOXICOLOGICAL INFORMATION
  RTECS#:
CAS# 41162-19-0 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
Dimethyl (2-oxo-4-phenylbutyl)phosphonate - Not listed by ACGIH, IARC, or NTP.

Section 12 - ECOLOGICAL INFORMATION
 

Section 13 - DISPOSAL CONSIDERATIONS
  Dispose of in a manner consistent with federal, state, and local regulations.

Section 14 - TRANSPORT INFORMATION
 
IATA
Shipping Name: Not regulated.
Hazard Class:
UN Number:
Packing Group:
IMO
Shipping Name: Not regulated.
Hazard Class:
UN Number:
Packing Group:
RID/ADR
Shipping Name: Not regulated.
Hazard Class:
UN Number:
Packing group:

Section 15 - REGULATORY INFORMATION
 
European/International Regulations
European Labeling in Accordance with EC Directives
Hazard Symbols: Not available.
Risk Phrases:
Safety Phrases:
S 24/25 Avoid contact with skin and eyes.
WGK (Water Danger/Protection)
CAS# 41162-19-0: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 41162-19-0 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 41162-19-0 is not listed on the TSCA inventory.
It is for research and development use only.


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:64.72

2   摩尔体积m3/mol222.2

3   等张比容(90.2K):559.5

4   表面张力dyne/cm40.1

5   极化率10-24cm325.65

计算化学数据


1.疏水参数计算参考值(XlogP):1.1

2.氢键供体数量:0

3.氢键受体数量:4

4.可旋转化学键数量:7

5.互变异构体数量:3

6.拓扑分子极性表面积52.6

7.重原子数量:17

8.表面电荷:0

9.复杂度:276

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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