顺-5-降冰片烯-endo-2,3-二羧酸

顺-5-降冰片烯-endo-2,3-二羧酸 基本信息
CAS号 3853-88-1 分子式 C9H10O4
分子量 182.17300 精确质量  182.05800
PSA  74.60000 LogP  0.59390

等价的CAS号:

1200-88-0,3813-52-3,3853-88-1,21196-51-0,32216-02-7,70095-09-9,70190-87-3

基本信息 展开↓

CAS号:
3853-88-1
3D弹球模型:
立即前往扯扯看
分子式:
C9H10O4
分子量:
182.17300
中文名称:
顺-5-降冰片烯-endo-2,3-二羧酸
英文名称:
cis-5-Norbornene-endo-2,3-dicarboxylic acid
中文别名:
顺-5-降冰片烯-endo-2,3-二羧酸;
顺-5-降冰片烯-内-2,3-二羧酸
英文别名:
cis-5-Norbornene-endo-2,3-dicarboxylic acid;
3,6-Endomethylene-.δ.4-tetrahydrophthalic acid
精确分子量/精确质量:
182.05800
极性分子表面积/PSA:
74.60000
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:
MFCD00003735
EINECS:
223-301-0
PubChem:
24852975
InChI:
The Key: NIDNOXCRFUCAKQ-ZTYPAOSTSA-N

物化性质展开↓

外观与性状:
白色至奶油色细结晶粉末
密度:
1.481g/cm3
熔点:
175ºC (dec.)(lit.)
沸点:
419.8ºC at 760mmHg
闪点:
221.8ºC
存储条件/存储方法:

储存在密封容器内

阴凉干燥处保存

稳定性相关:

避免强氧化剂

其它信息:

1.       性状:白色晶体状粉末

2.       密度(g/mL at 25°C:未确定

3.       相对蒸汽密度(g/mL,空气=1):未确定

4.       熔点(ºC):175

5.       沸点(ºC,常压):未确定

6.       沸点(ºC,760mmHg):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,37ºC):未确定

12.    饱和蒸气压(kPa,114.4 ºC):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(MPa):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

安全信息展开↓

海关代码:
2917209090
危险类别码:
20/21/22-36/37/38
安全说明:
26-37/39
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:
Xn: Harmful;

合成路线查看所有的合成路线

  • 129-64-6

    降冰片烯二酸酐

  • ~98%

  • 3853-88-1

    顺-5-降冰片烯-endo-2,3-二羧酸

  • 24425-58-9

    bicyclo[2.2.1]hept-5,6-ene-2α,3β-dicarbonitrile

  • ~85%

  • 3853-88-1

    顺-5-降冰片烯-endo-2,3-二羧酸

  • 542-92-7

    环戊二烯

  • 3853-88-1

    顺-5-降冰片烯-endo-2,3-二羧酸

化学图谱

  1. 顺-5-降冰片烯-内-2,3-二羧酸红外图谱(IR1)

  2. 顺-5-降冰片烯-内-2,3-二羧酸红外图谱(IR2)

  3. 顺-5-降冰片烯-内-2,3-二羧酸质谱(MS)

  4. 顺-5-降冰片烯-内-2,3-二羧酸Raman光谱

  5. 顺-5-降冰片烯-内-2,3-二羧酸核磁图(1HNMR)

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毒理性展开↓

生态数据:

对水是稍微有危害的不要让未稀释或大量的产品接触地下水、水道或者污水系统,

MSDS 展开↓

Name: Bicyclo[2.2.1]hept-5-ene-2 3-dicarboxylic acid 97% Material Safety Data Sheet
Synonym: exo, exo Bicyclo[2.2.1]hept-2-ene-5,6-dicarboxylic aci
CAS: 3853-88-1
Section 1 - Chemical Product   MSDS Name:Bicyclo[2.2.1]hept-5-ene-2 3-dicarboxylic acid 97% Material Safety Data Sheet
Synonym:exo, exo Bicyclo[2.2.1]hept-2-ene-5,6-dicarboxylic aci

Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS
CAS# Chemical Name content EINECS#
3853-88-1 Bicyclo[2.2.1]hept-5-ene-2,3-dicarboxy 97% unlisted
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.
Skin:
Causes skin irritation. May be harmful if absorbed through the skin.
Ingestion:
May cause irritation of the digestive tract. May be harmful if swallowed.
Inhalation:
Causes respiratory tract irritation. May be harmful if inhaled.
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. 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.
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:
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# 3853-88-1: 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: Solid
Color: white
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 145 - 147 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:
Specific Gravity/Density:
Molecular Formula: C9H10O4
Molecular Weight: 182.17

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

Section 11 - TOXICOLOGICAL INFORMATION
  RTECS#:
CAS# 3853-88-1 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
Bicyclo[2.2.1]hept-5-ene-2,3-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
No information available.
IMO
No information available.
RID/ADR
No information available.

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 26 In case of contact with eyes, rinse immediately
with plenty of water and seek medical advice.
S 37/39 Wear suitable gloves and eye/face
protection.
WGK (Water Danger/Protection)
CAS# 3853-88-1: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 3853-88-1 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 3853-88-1 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:2917209090

概述:
HS:2917209090 其他(环烷、环烯、环萜烯)多元羧酸 增值税率:17.0% 退税率:9.0% 监管条件:AB(入境货物通关单,出境货物通关单) 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, 对苯二甲酸请注明4-CBA值, 对苯二甲酸请注明P-TL酸值, 对苯二甲酸请注明色度, 对苯二甲酸请注明水分
监管条件:
A.入境货物通关单B.出境货物通关单
检验检疫:
R.进口食品卫生监督检验S.出口食品卫生监督检验
摘要/Summary:
2917209090 other cyclanic, cyclenic or cyclotherpenic polycarboxylic acids, their anhydrides, halides, peroxides, peroxyacids and their derivatives。supervision conditions:AB(certificate of inspection for goods inward,certificate of inspection for goods outward)。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:42.15

2、   摩尔体积(m3/mol):123.0

3、   等张比容(90.2K):355.2

4、   表面张力(dyne/cm):69.5

5、   介电常数(F/m):无可用

6、   偶极距(D):无可用

7、   极化率(10-24cm3):16.71

计算化学数据


1、   疏水参数计算参考值(XlogP):0.3

2、   氢键供体数量:2

3、   氢键受体数量:4

4、   可旋转化学键数量:2

5、   互变异构体数量:

6、   拓扑分子极性表面积(TPSA):74.6

7、   重原子数量:13

8、   表面电荷:0

9、   复杂度:266

10、同位素原子数量:0

11、确定原子立构中心数量:0

12、不确定原子立构中心数量:4

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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