顺-2-苄基-1-环已羧酸

  • 基本信息
  • 物化性质
  • 安全信息
  • MSDS
  • 海关数据
  • 结构与计算化学

顺-2-苄基-1-环已羧酸 基本信息

中文名称:
顺-2-苄基-1-环已羧酸 
中文别名:
顺-2-苄基-1-环已羧酸;
Cis-2-benzoyl-1-cyclohexanecarboxylic acid, 98 
英文名称:
cis-2-Benzoyl-1-cyclohexanecarboxylic acid
英文别名:
(1S,2R)-2-benzoylcyclohexane-1-carboxylic acid;
cyclohexanecarboxylic acid,2-benzoyl;
trans-2-benzoyl-1-cyclohexanecarboxylic acid;
2-benzoylcyclohexanecarboxylic acid;
CIS-2-BENZOYL-1-CYCLOHEXANECARBOXYLIC ACID,98;
(1R*,2S*)-2-benzoylcyclohexanecarboxylic acid 
CAS No.:
6939-99-7
分 子 式:
C14H16O3
分 子 量:
232.28
精确分子量:
232.11000
PSA:
54.37000
MDL:
MFCD00800519
InChI:
The Key: FLPQLUGZLPSVOG-UHFFFAOYSA-N
分子结构式:
SDS:
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顺-2-苄基-1-环已羧酸 物化性质

密度:
1.186g/cm3
熔点:
138-142ºC
沸点:
406.4ºC at 760 mmHg
闪点:
213.8ºC
折射率:
1.561
其它信息:

1.      性状:未确定

2.      密度(g/mL,25):未确定

3.      相对蒸汽密度(g/mL,空气=1):未确定

4.      熔点(ºC):138-142

5.      沸点(ºC,常压):未确定

6.      沸点(ºC27mmHg):未确定

7.      折射率(n20/D):未确定

8.      闪点(ºC):未确定

9.      比旋光度(º):未确定

10.   自燃点或引燃温度(ºC):未确定

11.   蒸气压(mmHg,217ºC):未确定

12.   饱和蒸气压(kPa,25ºC):未确定

13.   燃烧热(KJ/mol):未确定

14.   临界温度(ºC):未确定

15.   临界压力(KPa):未确定

16.   油水(辛醇/水)分配系数的对数值:未确定

17.   爆炸上限(%,V/V):未确定

18.   爆炸下限(%,V/V):未确定

19.   溶解性:未确定

顺-2-苄基-1-环已羧酸 安全信息

海关代码:
2918300090

顺-2-苄基-1-环已羧酸 MSDS

Name: cis-2-Benzoyl-1-cyclohexanecarboxylic acid 98% Material Safety Data Sheet
Synonym:
CAS: 6939-99-7
Section 1 - Chemical Product   MSDS Name:cis-2-Benzoyl-1-cyclohexanecarboxylic acid 98% Material Safety Data Sheet
Synonym:

Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS
CAS# Chemical Name content EINECS#
6939-99-7 cis-2-Benzoyl-1-cyclohexanecarboxylic 98% 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# 6939-99-7: 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: white
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 138 - 142 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 ethanol
Specific Gravity/Density:
Molecular Formula: C14H16O3
Molecular Weight: 232.28

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# 6939-99-7 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
cis-2-Benzoyl-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
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# 6939-99-7: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 6939-99-7 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 6939-99-7 is not listed on the TSCA inventory.
It is for research and development use only.


SECTION 16 - ADDITIONAL INFORMATION
N/A

顺-2-苄基-1-环已羧酸 海关数据

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%

顺-2-苄基-1-环已羧酸 分子结构与计算化学数据

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:1

3、   氢键受体数量:3

4、   可旋转化学键数量:3

5、   互变异构体数量:2

6、   拓扑分子极性表面积(TPSA):54.4

7、   重原子数量:17

8、   表面电荷:0

9、   复杂度:292

10、 同位素原子数量:0

11、 确定原子立构中心数量:2

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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