5-溴吲唑-3-甲酸

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

5-溴吲唑-3-甲酸 基本信息

中文名称:
5-溴吲唑-3-甲酸 
中文别名:
5-溴吲唑-3-甲酸;
5-溴-1H-吲唑-3-甲酸 
英文名称:
1H-Indazole-3-carboxylicacid, 5-bromo-
英文别名:
5-BROMO-1H-INDAZOLE-3-CARBOXYLIC ACID;
5-Bromo-1H-indazole-3-carboxylic acid;
5-bromo-1H-indazole-3-carboxylic acid 
CAS No.:
1077-94-7
分 子 式:
C8H5BrN2O2
分 子 量:
241.04
精确分子量:
239.95300
PSA:
65.98000
InChI:
InChI=1/C8H5BrN2O2/c9-4-1-2-6-5(3-4)7(8(12)13)11-10-6/h1-3H,(H,10,11)(H,12,13)
风险术语:
R22
安全术语:
S22;S26;S36/37/39
分子结构式:
SDS:
查看

5-溴吲唑-3-甲酸 物化性质

密度:
1.946g/cm3
熔点:
289-292°C
沸点:
493.4ºC at 760mmHg
闪点:
252.2ºC
折射率:
1.766
蒸汽压:
0mmHg at 25°C
其它信息:

1.熔点(ºC):289-292

5-溴吲唑-3-甲酸 安全信息

海关代码:
2933990090
危险类别码:
R22
安全说明:
S22-S26-S36/37/39
安全标志:
S22:不要吸入粉尘。
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:
Xi:Irritant;

5-溴吲唑-3-甲酸 MSDS

Name: 5-Bromo-1H-indazole-3-carboxylic acid Material Safety Data Sheet
Synonym:
CAS: 1077-94-7
Section 1 - Chemical Product   MSDS Name:5-Bromo-1H-indazole-3-carboxylic acid Material Safety Data Sheet
Synonym:

Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS
CAS# Chemical Name content EINECS#
1077-94-7 5-Bromo-1H-indazole-3-carboxylic acid 97+% unlisted
Hazard Symbols: XN
Risk Phrases: 22 36/37/38

Section 3 - HAZARDS IDENTIFICATION
  EMERGENCY OVERVIEW
Harmful if swallowed. Irritating to eyes, respiratory system and skin.
Potential Health Effects
Eye:
Causes eye irritation.
Skin:
Causes skin irritation.
Ingestion:
Harmful if swallowed. 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 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# 1077-94-7: 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: Characteristic odour
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 289.5 - 292 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: C8H5BrN2O2
Molecular Weight: 241.05

Section 10 - STABILITY AND REACTIVITY
  Chemical Stability:
Stable under normal temperatures and pressures.
Conditions to Avoid:
Incompatible materials.
Incompatibilities with Other Materials:
Strong oxidizing agents, strong bases, amines.
Hazardous Decomposition Products:
Carbon monoxide, oxides of nitrogen, carbon dioxide, hydrogen bromide, bromine.
Hazardous Polymerization: Has not been reported

Section 11 - TOXICOLOGICAL INFORMATION
  RTECS#:
CAS# 1077-94-7 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
5-Bromo-1H-indazole-3-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
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: XN
Risk Phrases:
R 22 Harmful if swallowed.
R 36/37/38 Irritating to eyes, respiratory system
and skin.
Safety Phrases:
S 22 Do not breathe dust.
S 26 In case of contact with eyes, rinse immediately
with plenty of water and seek medical advice.
S 36/37/39 Wear suitable protective clothing, gloves
and eye/face protection.
WGK (Water Danger/Protection)
CAS# 1077-94-7: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 1077-94-7 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 1077-94-7 is not listed on the TSCA inventory.
It is for research and development use only.


SECTION 16 - ADDITIONAL INFORMATION
N/A

5-溴吲唑-3-甲酸 海关数据

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%

5-溴吲唑-3-甲酸 分子结构与计算化学数据

分子结构数据

1、  摩尔折射率:51.24

2、  摩尔体积(cm3/mol):123.8

3、  等张比容(90.2K):377.4

4、  表面张力(dyne/cm):86.4

5、  极化率(10-24cm3):20.31

计算化学数据

1.疏水参数计算参考值(XlogP):2.1

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:1

5.互变异构体数量:4

6.拓扑分子极性表面积66

7.重原子数量:13

8.表面电荷:0

9.复杂度:224

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

5-溴吲唑-3-甲酸 上游产品

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