1-(对甲苯基)-1-环戊烷羧酸

1-(对甲苯基)-1-环戊烷羧酸 基本信息
CAS号 80789-75-9 分子式 C13H16O2
分子量 204.26500 精确质量  204.11500
PSA  37.30000 LogP  2.89140

基本信息 展开↓

CAS号:
80789-75-9
3D弹球模型:
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分子式:
C13H16O2
分子量:
204.26500
中文名称:
1-(对甲苯基)-1-环戊烷羧酸
英文名称:
1-(P-TOLYL)-1-CYCLOPENTANECARBOXYLIC ACID
中文别名:
1-(对甲苯基)-1-环戊烷羧酸;
1-(对甲苯基)-1-环戊羧酸
英文别名:
1-(P-TOLYL)-1-CYCLOPENTANECARBOXYLIC ACID;
1-p-tolyl-cyclopentanecarboxylic acid;
1-(p-Methylphenyl)cyclopentanecarboxylic acid;
1-(4-METHYLPHENYL)-1-CYCLOPENTANE CARBOXYLIC ACID;
1-(p-Tolyl)-1-cyclopentanecarboxylic;
RARECHEM AL BO 1151;
1-(p-Tolyl)-1-cyclopentanecarboxylic acid 5GR;
1-(p-Tolyl)-1-cyclopentanecarboxylic acid1-(4-Methylphenyl)-1-cyclopentane carboxylic acid;
1-(4-methylphenyl)cyclopentanecarboxylic acid
精确分子量/精确质量:
204.11500
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。
贝尔斯坦号/MDL:
MFCD00044672
EINECS:
279-556-3
InChI:
The Key: YKDWTRWSHHGVII-UHFFFAOYSA-N

物化性质展开↓

外观与性状:
米色-淡灰色粉末和颗粒
密度:
1.135 g/cm3
熔点:
181-184ºC
沸点:
355.7ºC at 760 mmHg
闪点:
165.6ºC
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):181-184

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

安全信息展开↓

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: Irritant;

合成路线查看所有的合成路线

  • 68983-70-0

    1-(4-甲基苯基)-1-氰基环戊烷

  • ~55%

  • 80789-75-9

    1-(对甲苯基)-1-环戊烷羧酸

  • 2947-61-7

    对甲基苯乙腈

  • 80789-75-9

    1-(对甲苯基)-1-环戊烷羧酸

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: 1-(p-Tolyl)-1-cyclopentanecarboxylic acid 98% Material Safety Data Sheet
Synonym: 1-(4-Methylphenyl)-1-cyclopentane carboxylic aci
CAS: 80789-75-9
Section 1 - Chemical Product   MSDS Name:1-(p-Tolyl)-1-cyclopentanecarboxylic acid 98% Material Safety Data Sheet
Synonym:1-(4-Methylphenyl)-1-cyclopentane carboxylic aci

Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS
CAS# Chemical Name content EINECS#
80789-75-9 1-(p-Tolyl)-1-cyclopentanecarboxylic a 98 279-556-3
Hazard Symbols: XI
Risk Phrases: 36/37/38

Section 3 - HAZARDS IDENTIFICATION
  EMERGENCY OVERVIEW
Irritating to eyes, respiratory system and skin.
Potential Health Effects
Eye:
Causes eye irritation. May cause chemical conjunctivitis.
Skin:
Causes skin irritation.
Ingestion:
May cause gastrointestinal irritation with nausea, vomiting and diarrhea.
Inhalation:
Causes respiratory tract irritation. Can produce delayed pulmonary edema.
Chronic:
Effects may be delayed.

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:
Get medical aid. Flush skin with plenty of water for at least 15 minutes while removing contaminated clothing and shoes. Wash clothing before reuse.
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.
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 appropriate foam.

Section 6 - ACCIDENTAL RELEASE MEASURES
  General Information: Use proper personal protective equipment as indicated in Section 8.
Spills/Leaks:
Sweep up, then place into a suitable container for disposal. Provide ventilation.

Section 7 - HANDLING and STORAGE
  Handling:
Wash thoroughly after handling. Remove contaminated clothing and wash before reuse. Avoid contact with eyes, skin, and clothing. Avoid ingestion and inhalation. Use with adequate ventilation.
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# 80789-75-9: 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:
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: Solid
Color: beige grey
Odor: None reported.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 182.00 - 183.00 deg C
Autoignition Temperature: Not applicable.
Flash Point: Not applicable.
Explosion Limits, lower: Not available.
Explosion Limits, upper: Not available.
Decomposition Temperature: Not available.
Solubility in water: Not available.
Specific Gravity/Density: Not available.
Molecular Formula: C13H16O2
Molecular Weight: 204.27

Section 10 - STABILITY AND REACTIVITY
  Chemical Stability:
Stable at room temperature in closed containers under normal storage and handling conditions.
Conditions to Avoid:
Incompatible materials, excess heat, strong oxidants.
Incompatibilities with Other Materials:
Strong oxidizing agents.
Hazardous Decomposition Products:
Carbon monoxide, irritating and toxic fumes and gases, carbon dioxide.
Hazardous Polymerization: Has not been reported.

Section 11 - TOXICOLOGICAL INFORMATION
  RTECS#:
CAS# 80789-75-9 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
1-(p-Tolyl)-1-cyclopentanecarboxylic 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: XI
Risk Phrases:
R 36/37/38 Irritating to eyes, respiratory system
and skin.
Safety Phrases:
S 24/25 Avoid contact with skin and eyes.
WGK (Water Danger/Protection)
CAS# 80789-75-9: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 80789-75-9 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 80789-75-9 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:58.34

2、   摩尔体积(m3/mol):179.8

3、   等张比容(90.2K):471.2

4、   表面张力(dyne/cm):47.1

5、   极化率10-24cm3):23.12

计算化学数据


1、   疏水参数计算参考值(XlogP):3.2

2、   氢键供体数量:1

3、   氢键受体数量:2

4、   可旋转化学键数量:2

5、   拓扑分子极性表面积(TPSA):37.3

6、   重原子数量:15

7、   表面电荷:0

8、   复杂度:233

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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