3-(2-噻吩)丙酸

3-(2-噻吩)丙酸 基本信息
CAS号 5928-51-8 分子式 C7H8O2S
分子量 156.20200 精确质量 　156.02500
PSA 　65.54000 LogP 　1.76530
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目录
基本信息 物化性质 安全信息 合成路线 毒性 MSDS 海关数据 结构与计算数据 上下游

基本信息 展开↓

CAS号：
5928-51-8
3D弹球模型：
立即前往扯扯看
分子式：
C7H8O2S
分子量：
156.20200
中文名称：
3-(2-噻吩)丙酸
英文名称：
3-(2-Thienyl)propionic acid
中文别名：
3-(2-噻吩)丙酸;
2-噻吩丙酸;
依普沙坦相关物质B;
3-(2-噻吩基)丙酸
英文别名：
3-(2-Thienyl)propionic acid;
3-thiophen-2-ylpropanoic acid
精确分子量/精确质量：
156.02500
极性分子表面积/PSA：
65.54000
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：
MFCD00047093
PubChem：
24881590
InChI：
InChI=1/C7H5BrN2/c8-6-2-1-5-4-9-10-7(5)3-6/h1-4H,(H,9,10)

物化性质展开↓

外观与性状：
白色固体
密度：
1.271 g/cm3
熔点：
46-49 °C(lit.)
沸点：
280.5ºC at 760 mmHg
闪点：
>230 °F
折射率：
1.728
存储条件/存储方法：

 常温，避光，阴凉干燥处，密封保存

稳定性相关：

常温常压下稳定

其它信息：

1.       性状：未确定

2.       密度（g/mL,25/4℃）：未确定

3.       相对蒸汽密度（g/mL,空气=1）：未确定

4.       熔点（ºC）：46-49

5.       沸点（ºC,常压）：未确定

6.       沸点（ºC,5.2kPa）：未确定

7.       折射率：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（kPa,25ºC）：未确定

12.    饱和蒸气压（kPa,60ºC）：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

安全信息展开↓

海关代码：
2934999090
WGK_Germany：
3
德国有关水污染物质的分类清单
危险类别码：
R34
安全说明：
S26-S36/37/39-S45
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。
S45:出现意外或者感到不适，立刻到医生那里寻求帮助（最好带去产品容器标签）。
:
危险标志：
C: Corrosive;

合成路线查看所有的合成路线

  • 1124-65-8

    3-(2-噻吩)丙烯酸

  • →

    ~99%

  • 5928-51-8

    3-(2-噻吩)丙酸

  • 16862-05-8

    3-(2-噻吩)丙酸甲酯

  • →

    ~96%

  • 5928-51-8

    3-(2-噻吩)丙酸

  • 98-03-3

    2-噻吩甲醛

  • +

  • 2033-24-1

    米氏酸

  • →

    ~85%

  • 5928-51-8

    3-(2-噻吩)丙酸

毒理性展开↓

生态数据：

通常对水是不危害的，若无政府许可，勿将材料排入周围环境

MSDS 展开↓

Name: 3-(2-Thienyl)propanoic acid 98% Material Safety Data Sheet
Synonym:
CAS: 5928-51-8
Section 1 - Chemical Product   MSDS Name:3-(2-Thienyl)propanoic acid 98% Material Safety Data Sheet
Synonym:
Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS
CAS# Chemical Name content EINECS#
5928-51-8 3-(2-Thienyl)propanoic acid 98% 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.
Ingestion:
May cause irritation of the digestive tract.
Inhalation:
Causes respiratory tract irritation.
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:
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 dry chemical to fight fire. Use carbon dioxide.
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# 5928-51-8: 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: 155 - 158 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, acetone
Specific Gravity/Density:
Molecular Formula:
Molecular Weight: 156.11
Section 10 - STABILITY AND REACTIVITY
  Chemical Stability:
Not available.
Conditions to Avoid:
Incompatible materials.
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# 5928-51-8 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
3-(2-Thienyl)propanoic 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 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# 5928-51-8: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 5928-51-8 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 5928-51-8 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：2934999090

概述：
2934999090. 其他杂环化合物. 增值税率:17.0%. 退税率:13.0%. 监管条件:无. 最惠国关税:6.5%. 普通关税:20.0%
申报要素：
品名, 成分含量, 用途
摘要/Summary：
2934999090. other heterocyclic compounds. VAT:17.0%. Tax rebate rate:13.0%. . MFN tariff:6.5%. General tariff:20.0%

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：40.38

2、   摩尔体积（m3/mol）：122.8

3、   等张比容（90.2K）：328.6

4、   表面张力（dyne/cm）：51.1

5、   极化率（10-24cm3）：16.00

计算化学数据

1、   疏水参数计算参考值（XlogP）：3.8

2、   氢键供体数量：2

3、   氢键受体数量：3

4、   可旋转化学键数量：6

5、   互变异构体数量：3

6、   拓扑分子极性表面积（TPSA）：59.6

7、   重原子数量：27

8、   表面电荷：0

9、   复杂度：429

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：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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