3-氨基-5-苯基噻吩-2-甲酸甲酯

3-氨基-5-苯基噻吩-2-甲酸甲酯 基本信息
CAS号 100063-22-7 分子式 C12H11NO2S
分子量 233.28600 精确质量 　233.05100
PSA 　80.56000 LogP 　3.36510
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目录
基本信息 物化性质 安全信息 合成路线 MSDS 结构与计算数据 上下游

基本信息 展开↓

CAS号：
100063-22-7
3D弹球模型：
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分子式：
C12H11NO2S
分子量：
233.28600
中文名称：
3-氨基-5-苯基噻吩-2-甲酸甲酯
英文名称：
Methyl 3-amino-5-phenylthiophene-2-carboxylate
中文别名：
3-氨基-5-苯基噻吩-2-甲酸甲酯;
3-氨基-5-苯基-2-噻吩羧酸甲酯;
3-氨基-5-苯基噻吩-2-羧酸甲酯
英文别名：
Methyl 3-amino-5-phenylthiophene-2-carboxylate;
Methyl 3-Amino-5-Phenylthiophene-2-Carboxylate;
methyl 3-amino-5-phenylthiophene-2-carboxylate
精确分子量/精确质量：
233.05100
极性分子表面积/PSA：
80.56000
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：
MFCD00068161
InChI：
InChI=1/C12H11NO2S/c1-15-12(14)11-9(13)7-10(16-11)8-5-3-2-4-6-8/h2-7H,13H2,1H3

物化性质展开↓

外观与性状：
黄色晶体
密度：
1.265 g/cm3
熔点：
147 °C
沸点：
442.5ºC at 760 mmHg
闪点：
221.4ºC
折射率：
1.625
蒸汽压：
5.01E-08mmHg at 25°C
存储条件/存储方法：

密封储存，储存于阴凉、干燥的库房。远离氧化物，碱。

稳定性相关：

常温常压下稳定，避免与碱，氧化剂接触。

其它信息：

1.      性状：白色粉末

2.      密度（g/mL,20℃）：未确定

3.      相对蒸汽密度（g/mL,空气=1）：未确定

4.      熔点（ºC）：145-148

5.      沸点（ºC,常压）：未确定

6.      沸点（ºC，1mmHg）：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,20ºC）：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

安全信息展开↓

危险类别码：
R36/37/38
安全说明：
S24/25
安全标志：
S24/25:防止皮肤和眼睛接触。
危险标志：
Xi: Irritant;

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MSDS 展开↓

Name: Methyl 3-amino-5-phenylthiophene-2-carboxylate 97% Material Safety Data Sheet
Synonym:
CAS: 100063-22-7
Section 1 - Chemical Product   MSDS Name:Methyl 3-amino-5-phenylthiophene-2-carboxylate 97% Material Safety Data Sheet
Synonym:
Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS
CAS# Chemical Name content EINECS#
100063-22-7 Methyl 3-amino-5-phenylthiophene-2-car 97 unlisted
Hazard Symbols: None Listed.
Risk Phrases: None Listed.
Section 3 - HAZARDS IDENTIFICATION
  EMERGENCY OVERVIEW
Not available.
Potential Health Effects
Eye:
May cause eye irritation.
Skin:
May cause skin irritation. May be harmful if absorbed through the skin.
Ingestion:
May cause irritation of the digestive tract. May be harmful if swallowed.
Inhalation:
May cause 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.
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:
Use adequate ventilation to keep airborne concentrations low.
Exposure Limits CAS# 100063-22-7: 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: Solid
Color: off-white
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 145 - 148 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: C12H11NO2S
Molecular Weight: 233
Section 10 - STABILITY AND REACTIVITY
  Chemical Stability:
Not available.
Conditions to Avoid:
Incompatible materials.
Incompatibilities with Other Materials:
Strong oxidizing agents, acid chlorides.
Hazardous Decomposition Products:
Nitrogen oxides, carbon monoxide, oxides of sulfur, carbon dioxide.
Hazardous Polymerization: Has not been reported
Section 11 - TOXICOLOGICAL INFORMATION
  RTECS#:
CAS# 100063-22-7 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
Methyl 3-amino-5-phenylthiophene-2-carboxylate - 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: Not available.
Risk Phrases:
Safety Phrases:
S 24/25 Avoid contact with skin and eyes.
WGK (Water Danger/Protection)
CAS# 100063-22-7: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 100063-22-7 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 100063-22-7 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：65.23

2、摩尔体积（cm3/mol）：184.3

3、等张比容（90.2K）：494.4

4、表面张力（dyne/cm）：51.7

5、介电常数：无可用的

6、极化率（10-24cm3）：25.86

7、单一同位素质量：233.051049 Da

8、标称质量：233 Da

9、平均质量：233.2862 Da

计算化学数据

1.疏水参数计算参考值（XlogP）:3.3

2.氢键供体数量:1

3.氢键受体数量:4

4.可旋转化学键数量:3

5.互变异构体数量:3

6.拓扑分子极性表面积80.6

7.重原子数量:16

8.表面电荷:0

9.复杂度:253

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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