5-(三氟甲氧基)吲哚-2-羧酸

5-(三氟甲氧基)吲哚-2-羧酸 基本信息
CAS号 175203-84-6 分子式 C10H6F3NO3
分子量 245.15500 精确质量  245.03000
PSA  62.32000 LogP  2.76470

基本信息 展开↓

CAS号:
175203-84-6
3D弹球模型:
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分子式:
C10H6F3NO3
分子量:
245.15500
中文名称:
5-(三氟甲氧基)吲哚-2-羧酸
英文名称:
5-(trifluoromethoxy)-1H-indole-2-carboxylic acid
中文别名:
5-(三氟甲氧基)吲哚-2-羧酸;
5-(Trifluoromethoxy)-1H-indole-2-carboxylic acid 97% 5-(Trifluoromethoxy)-1H-indole-2-carboxylicacid97% 5-(Trifluoromethoxy)indole-2-caroxylic acid
英文别名:
5-(trifluoromethoxy)-1H-indole-2-carboxylic acid;
HMS555F14;
5-(Trifluoromethoxy)indole-2-carboxylic acid;
5-trifluoromethoxy-1H-indole-2-carboxylic acid;
5-[(trifluoromethyl)oxy]-1H-indole-2-carboxylic acid;
7-trifluoromethoxyindole-2-carboxylic acids
精确分子量/精确质量:
245.03000
极性分子表面积/PSA:
62.32000
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。
InChI:
The Key: DJJJSHFPEISHFN-UHFFFAOYSA-N

物化性质展开↓

密度:
1.581g/cm3
熔点:
204 °C
沸点:
362.5ºC at 760 mmHg
闪点:
173ºC
折射率:
1.546
蒸汽压:
6.87E-06mmHg at 25°C
其它信息:

1.      性状:未确定

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):204

5.      沸点(ºC,常压):未确定

6.      沸点(ºC 0.5 mmHg):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:
2933990090
危险类别码:
R20/21/22
安全说明:
S22-S36/37/39
安全标志:
S22:不要吸入粉尘。
:
危险标志:
Xi

合成路线查看所有的合成路线

  • 796870-18-3

    methyl 5-trifluoromethoxyindole-2-carboxylate

  • ~99%

  • 175203-84-6

    5-(三氟甲氧基)吲哚-2-羧酸

  • 845866-79-7

    2-碘-4-三氟甲氧基苯胺

  • +

  • 127-17-3

    丙酮酸

  • ~82%

  • 175203-84-6

    5-(三氟甲氧基)吲哚-2-羧酸

  • 461-82-5

    对三氟甲氧基苯胺

  • 175203-84-6

    5-(三氟甲氧基)吲哚-2-羧酸

MSDS 展开↓

Name: 5-(Trifluoromethoxy)-1h-indole-2-carboxylic acid 97% Material Safety Data Sheet
Synonym:
CAS: 175203-84-6
Section 1 - Chemical Product   MSDS Name:5-(Trifluoromethoxy)-1h-indole-2-carboxylic acid 97% Material Safety Data Sheet
Synonym:

Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS
CAS# Chemical Name content EINECS#
175203-84-6 5-(Trifluoromethoxy)-1H-indole-2-carbo 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# 175203-84-6: 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: beige
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 199 - 201 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: C10H6F3NO3
Molecular Weight: 245

Section 10 - STABILITY AND REACTIVITY
  Chemical Stability:
Not available.
Conditions to Avoid:
Incompatible materials.
Incompatibilities with Other Materials:
Strong oxidizing agents, bases, reducing agents.
Hazardous Decomposition Products:
Nitrogen oxides, carbon monoxide, carbon dioxide, fluorine, hydrogen fluoride gas.
Hazardous Polymerization: Has not been reported

Section 11 - TOXICOLOGICAL INFORMATION
  RTECS#:
CAS# 175203-84-6 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
5-(Trifluoromethoxy)-1H-indole-2-carboxylic 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# 175203-84-6: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 175203-84-6 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 175203-84-6 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:2933990090

概述:
2933990090. 其他仅含氮杂原子的杂环化合物. 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, 乌洛托品请注明外观, 6-己内酰胺请注明外观, 签约日期
摘要/Summary:
2933990090. heterocyclic compounds with nitrogen hetero-atom(s) only. 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↓

计算化学数据


1.疏水参数计算参考值(XlogP):无

2.氢键供体数量:2

3.氢键受体数量:6

4.可旋转化学键数量:2

5.互变异构体数量:5

6.拓扑分子极性表面积62.3

7.重原子数量:17

8.表面电荷:0

9.复杂度:308

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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  • 796870-18-3

    methyl 5-trifluoromethoxyindole-2-carboxylate

  • 845866-79-7

    2-碘-4-三氟甲氧基苯胺

  • 127-17-3

    丙酮酸

  • 461-82-5

    对三氟甲氧基苯胺

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