4-反-苯基环己烷-顺-二羧酸

  • 基本信息
  • 物化性质
  • 毒理性
  • MSDS
  • 结构与计算化学

4-反-苯基环己烷-顺-二羧酸 基本信息

中文名称:
4-反-苯基环己烷-顺-二羧酸 
中文别名:
4-反-苯基环己烷-顺-二羧酸;
4-反式苯基环己烷-顺式-二羧酸 
英文名称:
4-trans-Phenylcyclohexane-cis-dicarboxylic acid
英文别名:
(1R,2S,4R)-4-phenylcyclohexane-1,2-dicarboxylate;
4t-phenylcyclohexane-1r,2c-dicarboxylic acid 
CAS No.:
36299-64-6
分 子 式:
C14H16O4
分 子 量:
248.28
精确分子量:
248.10500
PSA:
74.60000
MDL:
MFCD00800518
InChI:
The Key: LDLKSTRLCYRBDW-SDDRHHMPSA-N
分子结构式:
SDS:
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4-反-苯基环己烷-顺-二羧酸 物化性质

熔点:
185ºC
沸点:
476.2ºC at 760mmHg
闪点:
255.9ºC
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):185

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

4-反-苯基环己烷-顺-二羧酸 毒理性

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。

4-反-苯基环己烷-顺-二羧酸 MSDS

Name: 4-trans-Phenylcyclohexane-cis-dicarboxylic acid 97% Material Safety Data Sheet
Synonym:
CAS: 36299-64-6
Section 1 - Chemical Product   MSDS Name:4-trans-Phenylcyclohexane-cis-dicarboxylic acid 97% Material Safety Data Sheet
Synonym:

Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS
CAS# Chemical Name content EINECS#
36299-64-6 4-trans-Phenylcyclohexane-cis-dicarbox 97% 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:
Non-irritating to the eyes.
Skin:
Non-irritating to the skin.
Ingestion:
The toxicological properties of this substance have not been fully investigated.
Inhalation:
The toxicological properties of this substance have not been fully investigated.
Chronic:
Not available.

Section 4 - FIRST AID MEASURES
  Eyes: Flush eyes with plenty of water for at least 15 minutes, occasionally lifting the upper and lower eyelids. Get medical aid.
Skin:
Get medical aid. Flush skin with plenty of water for at least 15 minutes while removing contaminated clothing and shoes.
Ingestion:
Get medical aid. Wash mouth out with water.
Inhalation:
Remove from exposure and move to fresh air immediately. Get medical aid.
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 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:
Vacuum or sweep up material and place into a suitable disposal container.

Section 7 - HANDLING and STORAGE
  Handling:
Avoid breathing dust, vapor, mist, or gas. Avoid contact with skin and eyes.
Storage:
Store in a cool, dry place. Store in a tightly closed container.

Section 8 - EXPOSURE CONTROLS, PERSONAL PROTECTION
  Engineering Controls:
Use adequate ventilation to keep airborne concentrations low.
Exposure Limits CAS# 36299-64-6: Personal Protective Equipment Eyes: Not available.
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: Crystalline powder
Color: off-white
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 185 - 190 deg C
Autoignition Temperature: Not available.
Flash Point: Not available.
Explosion Limits, lower: Not available.
Explosion Limits, upper: Not available.
Decomposition Temperature:
Solubility in water: soluble in naoh (+hcl)
Specific Gravity/Density:
Molecular Formula: C14H16O4
Molecular Weight: 248.28

Section 10 - STABILITY AND REACTIVITY
  Chemical Stability:
Not available.
Conditions to Avoid:
Not available.
Incompatibilities with Other Materials:
Not available.
Hazardous Decomposition Products:
Carbon monoxide, carbon dioxide.
Hazardous Polymerization: Has not been reported

Section 11 - TOXICOLOGICAL INFORMATION
  RTECS#:
CAS# 36299-64-6 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
4-trans-Phenylcyclohexane-cis-dicarboxylic 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: Not available.
Risk Phrases:
Safety Phrases:
S 24/25 Avoid contact with skin and eyes.
WGK (Water Danger/Protection)
CAS# 36299-64-6: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 36299-64-6 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 36299-64-6 is not listed on the TSCA inventory.
It is for research and development use only.


SECTION 16 - ADDITIONAL INFORMATION
N/A

4-反-苯基环己烷-顺-二羧酸 分子结构与计算化学数据

分子结构数据

1   摩尔折射率:64.23

2   摩尔体积m3/mol193.5

3   等张比容(90.2K):533.2

4   表面张力dyne/cm57.6

5   极化率10-24cm325.46

计算化学数据

1.疏水参数计算参考值(XlogP):3.4

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:1

5.互变异构体数量:无

6.拓扑分子极性表面积80.3

7.重原子数量:18

8.表面电荷:-2

9.复杂度:309

10.同位素原子数量:0

11.确定原子立构中心数量:3

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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