顺-2-(4-甲基苯甲酰)-1-环己烷羧酸

顺-2-(4-甲基苯甲酰)-1-环己烷羧酸 基本信息
CAS号 107147-13-7 分子式 C15H18O3
分子量 246.30200 精确质量  246.12600
PSA  54.37000 LogP  3.06870

基本信息 展开↓

CAS号:
107147-13-7
分子式:
C15H18O3
分子量:
246.30200
中文名称:
顺-2-(4-甲基苯甲酰)-1-环己烷羧酸
英文名称:
2-(4-Methylbenzoyl)cyclohexanecarboxylic acid
中文别名:
顺-2-(4-甲基苯甲酰)-1-环己烷羧酸;
顺-2-(P-甲基苯甲酰基)-1-环己烷羧酸;
2-(4-甲基苯甲酰)环己烷羧酸;
2-(4-甲基苯基)羰基环己烷-1-羧酸;
2-(4-甲基苯甲酰)环己烷-1-羧酸;
2-[(4-甲基苯基)-氧代甲基]-1-环己烷羧酸
英文别名:
2-(4-Methylbenzoyl)cyclohexanecarboxylic acid;
cis-2-(4-Methylbenzoyl)-1-cyclohexanecarboxylic acid;
cyclohexanecarboxylic acid,2-(4-methylbenzoyl);
CIS-2-(4-METHYLBENZOYL)-1-CYCLOHEXANECARBOXYLIC ACID,99
精确分子量/精确质量:
246.12600
极性分子表面积/PSA:
54.37000
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:
MFCD00800521

物化性质展开↓

密度:
1.161g/cm3
熔点:
135ºC
沸点:
425.2ºC at 760mmHg
闪点:
225.1ºC
蒸汽压:
5.47E-08mmHg 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):135

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↓

海关代码:
2918300090

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: cis-2-(4-Methylbenzoyl)-1-cyclohexanecarboxylic acid 99% Material Safety Data Sheet
Synonym: Cyclohexanecarboxylic acid, 2-(4-methylbenzoyl)-, cis-
CAS: 107147-13-7
Section 1 - Chemical Product   MSDS Name:cis-2-(4-Methylbenzoyl)-1-cyclohexanecarboxylic acid 99% Material Safety Data Sheet
Synonym:Cyclohexanecarboxylic acid, 2-(4-methylbenzoyl)-, cis-

Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS
CAS# Chemical Name content EINECS#
107147-13-7 cis-2-(4-Methylbenzoyl)-1-cyclohexanec 99 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. The toxicological properties of this material have not been fully investigated.
Ingestion:
The toxicological properties of this substance have not been fully investigated.
Inhalation:
Dust is irritating to the respiratory tract. The toxicological properties of this substance have not been fully investigated.
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. This material in sufficient quantity and reduced particle size is capable of creating a dust explosion.
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. Avoid generating dusty conditions. Provide ventilation.

Section 7 - HANDLING and STORAGE
  Handling:
Wash thoroughly after handling. Remove contaminated clothing and wash before reuse. Use with adequate ventilation. Avoid contact with eyes, skin, and clothing. Avoid breathing dust.
Storage:
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# 107147-13-7: 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: Crystalline powder
Color: white
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 135 - 138 deg C
Autoignition Temperature: Not available.
Flash Point: Not applicable.
Explosion Limits, lower: Not available.
Explosion Limits, upper: Not available.
Decomposition Temperature:
Solubility in water: soluble in ethanol
Specific Gravity/Density:
Molecular Formula: C15H18O3
Molecular Weight: 246.31

Section 10 - STABILITY AND REACTIVITY
  Chemical Stability:
Stability unknown.
Conditions to Avoid:
Dust generation.
Incompatibilities with Other Materials:
Strong oxidizing agents.
Hazardous Decomposition Products:
Carbon monoxide, carbon dioxide.
Hazardous Polymerization: Has not been reported

Section 11 - TOXICOLOGICAL INFORMATION
  RTECS#:
CAS# 107147-13-7 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
cis-2-(4-Methylbenzoyl)-1-cyclohexanecarboxylic 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
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# 107147-13-7: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 107147-13-7 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 107147-13-7 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:2918300090

概述:
2918300090 其他含醛基或酮基不含其他含氧基羧酸(包括酸酐、酰卤化物、过氧化物和过氧酸及该税号的衍生物). 增值税率:17.0% 退税率:9.0% 监管条件:无 最惠国关税:6.5% 普通关税:30.0%
申报要素:
品名, 成分含量, 用途
摘要/Summary:
2918300090 other carboxylic acids with aldehyde or ketone function but without other oxygen function, their anhydrides, halides, peroxides, peroxyacids and their derivatives。Supervision conditions:None。VAT:17.0%。Tax rebate rate:9.0%。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:68.24

2、   摩尔体积(m3/mol):211.9

3、   等张比容(90.2K):556.2

4、   表面张力(dyne/cm):47.3

5、   极化率10-24cm3):27.05

计算化学数据


1、   疏水参数计算参考值(XlogP):3.7

2、   氢键供体数量:0

3、   氢键受体数量:3

4、   可旋转化学键数量:2

5、   拓扑分子极性表面积(TPSA):57.2

6、   重原子数量:18

7、   表面电荷:-1

8、   复杂度:310

9、   同位素原子数量:0

10、   确定原子立构中心数量:2

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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