2,2-二氯己醛

2,2-二氯己醛 基本信息
CAS号 57024-78-9 分子式 C6H10Cl2O
分子量 169.04900 精确质量  168.01100
PSA  17.07000 LogP  2.54940

基本信息 展开↓

CAS号:
57024-78-9
3D弹球模型:
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分子式:
C6H10Cl2O
分子量:
169.04900
中文名称:
2,2-二氯己醛
英文名称:
2,2-DICHLOROHEXANAL
中文别名:
2,2-二氯己醛
英文别名:
2,2-DICHLOROHEXANAL;
2,2-dichloro-hexanal;
Hexanal,2,2-dichloro;
a,a-Dichlorohexanal;
2,2-Dichlor-n-hexanal;
2,2-DICHLORO-1,1-DIFLUOROETHYL METHYL ETHER
精确分子量/精确质量:
168.01100
极性分子表面积/PSA:
17.07000
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: RGTYYGDMHXSGLS-UHFFFAOYSA-N

物化性质展开↓

密度:
1.144g/cm3
沸点:
175.3ºC at 760mmHg
闪点:
65.8ºC
折射率:
1.446-1.448
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):48-51/11 mmHg

6.       沸点(ºC,5.2kPa):无可用

7.       折射率:1.446-1.448

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:
36/37/38
安全说明:
37/39-26
安全标志:
S26:万一接触眼睛,立即使用大量清水冲洗并送医诊治。
:
危险标志:
Xi

合成路线查看所有的合成路线

  • 66-25-1

    正己醛

  • ~91%

  • 57024-78-9

    2,2-二氯己醛

  • 111-27-3

    正己醇

  • ~83%

  • 57024-78-9

    2,2-二氯己醛

  • 111-26-2

    正己胺

  • ~14%

  • 628-73-9

    已腈

  • +

  • 544-10-5

    1-氯己烷

  • +

  • 57024-78-9

    2,2-二氯己醛

  • +

  • 142-62-1

    己酸

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↓

Name: 2 2-Dichlorohexanal 90% Material Safety Data Sheet
Synonym: None
CAS: 57024-78-9
Section 1 - Chemical Product   MSDS Name:2 2-Dichlorohexanal 90% Material Safety Data Sheet
Synonym:None

Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS
CAS# Chemical Name content EINECS#
57024-78-9 2,2-Dichlorohexanal, 90% 90% unlisted
Hazard Symbols: XI
Risk Phrases: 36/37/38

Section 3 - HAZARDS IDENTIFICATION
  EMERGENCY OVERVIEW
Irritating to eyes, respiratory system and skin.The toxicological properties of this material have not been fully investigated.Stench.Moisture sensitive.
Potential Health Effects
Eye:
Causes eye irritation.
Skin:
Causes skin irritation.
Ingestion:
May cause gastrointestinal irritation with nausea, vomiting and diarrhea. The toxicological properties of this substance have not been fully investigated.
Inhalation:
Causes respiratory tract irritation. The toxicological properties of this substance have not been fully investigated.
Chronic:
No information found.

Section 4 - FIRST AID MEASURES
  Eyes: Immediately flush eyes with plenty of water for at least 15 minutes, occasionally lifting the upper and lower eyelids. Get medical aid.
Skin:
Flush skin with plenty of water for at least 15 minutes while removing contaminated clothing and shoes. Get medical aid if irritation develops or persists.
Ingestion:
Do not induce vomiting. If victim is conscious and alert, give 2-4 cupfuls of milk or water. Never give anything by mouth to an unconscious person. Get medical aid.
Inhalation:
Remove from exposure and move to fresh air immediately. If not breathing, give artificial respiration. If breathing is difficult, give oxygen. Get medical aid if cough or other symptoms appear.
Notes to Physician:

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.
Extinguishing Media:
Use foam, dry chemical, or carbon dioxide.

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. Clean up spills immediately, observing precautions in the Protective Equipment section.

Section 7 - HANDLING and STORAGE
  Handling:
Wash thoroughly after handling. Wash hands before eating. Use with adequate ventilation. Avoid breathing dust, vapor, mist, or gas.
Avoid contact with skin and eyes. Avoid ingestion and inhalation.
Storage:
Store in a cool, dry place. Store in a tightly closed container.

Section 8 - EXPOSURE CONTROLS, PERSONAL PROTECTION
  Engineering Controls:
Use adequate general or local exhaust ventilation to keep airborne concentrations below the permissible exposure limits.
Exposure Limits CAS# 57024-78-9: 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: Liquid
Color: clear, colorless
Odor: Stench.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: 48 - 51 deg C @ 11.00mm Hg
Freezing/Melting Point: Not available.
Autoignition Temperature: Not available.
Flash Point: 190 deg C ( 374.00 deg F)
Explosion Limits, lower: Not available.
Explosion Limits, upper: Not available.
Decomposition Temperature: 190 deg C
Solubility in water:
Specific Gravity/Density:
Molecular Formula: C6H10Cl2O
Molecular Weight: 169.05

Section 10 - STABILITY AND REACTIVITY
  Chemical Stability:
Stable under normal temperatures and pressures.
Conditions to Avoid:
Incompatible materials, exposure to moist air or water.
Incompatibilities with Other Materials:
Strong oxidizing agents.
Hazardous Decomposition Products:
Hydrogen chloride, carbon monoxide, carbon dioxide.
Hazardous Polymerization: Has not been reported.

Section 11 - TOXICOLOGICAL INFORMATION
  RTECS#:
CAS# 57024-78-9 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
2,2-Dichlorohexanal, 90% - 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
Not regulated as a hazardous material.
IMO
Not regulated as a hazardous material.
RID/ADR
Not regulated as a hazardous material.

Section 15 - REGULATORY INFORMATION
 
European/International Regulations
European Labeling in Accordance with EC Directives
Hazard Symbols: XI
Risk Phrases:
R 36/37/38 Irritating to eyes, respiratory system
and skin.
Safety Phrases:
S 26 In case of contact with eyes, rinse immediately
with plenty of water and seek medical advice.
S 37/39 Wear suitable gloves and eye/face
protection.
WGK (Water Danger/Protection)
CAS# 57024-78-9: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 57024-78-9 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 57024-78-9 is not listed on the TSCA inventory.
It is for research and development use only.


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:39.69

2、   摩尔体积(m3/mol):147.7

3、   等张比容(90.2K):351.7

4、   表面张力(dyne/cm):32.1

5、   极化率10-24cm3):15.73

计算化学数据


1.疏水参数计算参考值(XlogP):2.7

2.氢键供体数量:0

3.氢键受体数量:1

4.可旋转化学键数量:4

5.互变异构体数量:无

6.拓扑分子极性表面积17.1

7.重原子数量:9

8.表面电荷:0

9.复杂度:91.1

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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