2,2-二氯辛酸

2,2-二氯辛酸 基本信息
CAS号 102272-30-0 分子式 C9H16Cl2O2
分子量 227.12800 精确质量  226.05300
PSA  37.30000 LogP  3.60540

基本信息 展开↓

CAS号:
102272-30-0
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分子式:
C9H16Cl2O2
分子量:
227.12800
中文名称:
2,2-二氯辛酸
英文名称:
2,2-Dichlorooctanoic acid
中文别名:
2,2-二氯辛酸
英文别名:
2,2-Dichlorooctanoic acid;
2,2-Dichlorooctanoicacid;
Octanoic acid,2,2-dichloro
精确分子量/精确质量:
226.05300
极性分子表面积/PSA:
37.30000
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: UTUNURLNZXJIEN-UHFFFAOYSA-N

物化性质展开↓

沸点:
285.2ºC at 760mmHg
闪点:
126.3ºC
折射率:
1.4615-1.4635
蒸汽压:
0.000733mmHg at 25°C
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):93-96 /1.6 mmHg

6.       沸点(ºC,5.2kPa):无可用

7.       折射率:1.4615-1.4635

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:
R34
安全说明:
36/37/39-26
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:
C: Corrosive;

合成路线查看所有的合成路线

  • 50735-74-5

    2,2-二氯辛醛

  • ~92%

  • 102272-30-0

    2,2-二氯辛酸

  • 111-87-5

    正辛醇

  • 102272-30-0

    2,2-二氯辛酸

  • 124-13-0

    正辛醛

  • 102272-30-0

    2,2-二氯辛酸

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-Dichlorooctanoic Acid 95% Material Safety Data Sheet
Synonym: None known
CAS: 102272-30-0
Section 1 - Chemical Product   MSDS Name:2 2-Dichlorooctanoic Acid 95% Material Safety Data Sheet
Synonym:None known

Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS
CAS# Chemical Name content EINECS#
102272-30-0 2,2-Dichlorooctanoic Acid 95 unlisted
Hazard Symbols: C
Risk Phrases: 34

Section 3 - HAZARDS IDENTIFICATION
  EMERGENCY OVERVIEW
Causes burns.Corrosive.
Potential Health Effects
Eye:
Causes eye burns. May cause chemical conjunctivitis and corneal damage.
Skin:
Causes skin burns. May cause skin rash (in milder cases), and cold and clammy skin with cyanosis or pale color.
Ingestion:
May cause severe and permanent damage to the digestive tract. Causes gastrointestinal tract burns. May cause perforation of the digestive tract. The toxicological properties of this substance have not been fully investigated. May cause systemic effects.
Inhalation:
Causes chemical burns to the respiratory tract. The toxicological properties of this substance have not been fully investigated.
Aspiration may lead to pulmonary edema. May cause systemic effects.
Chronic:
Effects may be delayed.

Section 4 - FIRST AID MEASURES
  Eyes: Get medical aid. Do NOT allow victim to rub eyes or keep eyes closed. Extensive irrigation with water is required (at least 30 minutes).
Skin:
Get medical aid immediately. Immediately flush skin with plenty of water for at least 15 minutes while removing contaminated clothing and shoes. Wash clothing before reuse. Destroy contaminated shoes.
Ingestion:
Never give anything by mouth to an unconscious person. Get medical aid. Do NOT induce vomiting. If conscious and alert, rinse mouth and drink 2-4 cupfuls of milk or water.
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. Do NOT use mouth-to-mouth resuscitation. If breathing has ceased apply artificial respiration using oxygen and a suitable mechanical device such as a bag and a mask.
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. During a fire, irritating and highly toxic gases may be generated by thermal decomposition or combustion. Use water spray to keep fire-exposed containers cool. Vapors may be heavier than air. They can spread along the ground and collect in low or confined areas. Containers may explode when heated.
Extinguishing Media:
Use agent most appropriate to extinguish fire. Cool containers with flooding quantities of water until well after fire is out. Use water spray, dry chemical, carbon dioxide, or appropriate foam.

Section 6 - ACCIDENTAL RELEASE MEASURES
  General Information: Use proper personal protective equipment as indicated in Section 8.
Spills/Leaks:
Avoid runoff into storm sewers and ditches which lead to waterways.
Clean up spills immediately, observing precautions in the Protective Equipment section. Absorb spill using an absorbent, non-combustible material such as earth, sand, or vermiculite. Do not use combustible materials such as sawdust. Provide ventilation.

Section 7 - HANDLING and STORAGE
  Handling:
Wash thoroughly after handling. Remove contaminated clothing and wash before reuse. Use with adequate ventilation. Do not breathe dust, vapor, mist, or gas. Do not get in eyes, on skin, or on clothing. Keep container tightly closed. Do not ingest or inhale.
Discard contaminated shoes.
Storage:
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# 102272-30-0: 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:
A respiratory protection program that meets OSHA's 29 CFR 1910.134 and ANSI Z88.2 requirements or European Standard EN 149 must be followed whenever workplace conditions warrant respirator use.

Section 9 - PHYSICAL AND CHEMICAL PROPERTIES
 
Physical State: Liquid
Color: clear slight brown
Odor: chlorine-like
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: 93.0 - 96.0 deg C @ 1.60mm Hg
Freezing/Melting Point: Not available.
Autoignition Temperature: Not available.
Flash Point: 180 deg C ( 356.00 deg F)
Explosion Limits, lower: Not available.
Explosion Limits, upper: Not available.
Decomposition Temperature: 180 deg C
Solubility in water:
Specific Gravity/Density:
Molecular Formula: C8H14Cl2O2
Molecular Weight: 213.10

Section 10 - STABILITY AND REACTIVITY
  Chemical Stability:
Stable under normal temperatures and pressures.
Conditions to Avoid:
Incompatible materials, strong oxidants.
Incompatibilities with Other Materials:
Oxidizing agents.
Hazardous Decomposition Products:
Hydrogen chloride, carbon monoxide, irritating and toxic fumes and gases, carbon dioxide.
Hazardous Polymerization: Has not been reported

Section 11 - TOXICOLOGICAL INFORMATION
  RTECS#:
CAS# 102272-30-0 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
2,2-Dichlorooctanoic Acid - 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: C
Risk Phrases:
R 34 Causes burns.
Safety Phrases:
S 26 In case of contact with eyes, rinse immediately
with plenty of water and seek medical advice.
S 28A After contact with skin, wash immediately with
plenty of water.
S 36/37/39 Wear suitable protective clothing, gloves
and eye/face protection.
S 37 Wear suitable gloves.
S 45 In case of accident or if you feel unwell, seek
medical advice immediately (show the label where
possible).
WGK (Water Danger/Protection)
CAS# 102272-30-0: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 102272-30-0 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 102272-30-0 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:54.97

2、   摩尔体积(m3/mol):194.5

3、   等张比容(90.2K):483.9

4、   表面张力(dyne/cm):38.8

5、   极化率10-24cm3):21.79

计算化学数据


1、   疏水参数计算参考值(XlogP):4.5

2、   氢键供体数量:0

3、   氢键受体数量:2

4、   可旋转化学键数量:5

5、   拓扑分子极性表面积(TPSA):40.1

6、   重原子数量:12

7、   表面电荷:-1

8、   复杂度:141

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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  • 50735-74-5

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