5-吲哚硼酸

5-吲哚硼酸 基本信息
CAS号 144104-59-6 分子式 C8H8BNO2
分子量 160.96600 精确质量  161.06500
PSA  56.25000 LogP  -0.15230

基本信息 展开↓

CAS号:
144104-59-6
3D弹球模型:
立即前往扯扯看
分子式:
C8H8BNO2
分子量:
160.96600
中文名称:
5-吲哚硼酸
英文名称:
5-Indolylboronic acid
中文别名:
5-吲哚硼酸;
吲哚-5-硼酸;
5-吲哚基硼酸;
1H-吲哚-5-硼酸
英文别名:
5-Indolylboronic acid;
1H-indol-5-ylboronic acid;
Indole-5-boronic acid;
(1H-Indol-5-yl)boronic acid;
5-Indolylboronic Acid
精确分子量/精确质量:
161.06500
极性分子表面积/PSA:
56.25000
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:
InChI=1/C8H8BNO2/c11-9(12)7-1-2-8-6(5-7)3-4-10-8/h1-5,10-12H

生产制备方法及用途展开↓

制备方法


药物中间体

用途简介


用途


药物中间体

物化性质展开↓

外观与性状:
白色至淡黄色晶体粉末
密度:
1.33g/cm3
熔点:
170-175 °C
沸点:
433.2ºC at 760mmHg
闪点:
215.8ºC
折射率:
1.662
蒸汽压:
2.83E-08mmHg at 25°C
存储条件/存储方法:

保存方法:密闭4°C以下

稳定性相关:

避氧化物、碱、酸

其它信息:

1.      性状:奶油色的粉末

2.      密度(g/mL20 ºC):未确定

3.      相对蒸汽密度(g/mL,空气=1):未确定

4.      熔点(ºC):170-175

5.      沸点(ºC,常压):未确定

6.      沸点(ºC60mmHg):未确定

7.      折射率:未确定

8.      闪点(ºF):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,):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:
R21/22;R36/37/38
安全说明:
S26-S36/37/39
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

  • 10075-50-0

    5-溴吲哚

  • ~42%

  • 144104-59-6

    5-吲哚硼酸

  • 10075-50-0

    5-溴吲哚

  • +

  • 688-74-4

    硼酸三丁酯

  • 144104-59-6

    5-吲哚硼酸

毒理性展开↓

生态数据:

1、其它有害作用:通常对水是稍微危害的,若无政府许可,勿将材料排入周围环境。

MSDS 展开↓

Name: 5-Indolylboronic Acid Material Safety Data Sheet
Synonym: None Known
CAS: 144104-59-6
Section 1 - Chemical Product   MSDS Name:5-Indolylboronic Acid Material Safety Data Sheet
Synonym:None Known

Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS
CAS# Chemical Name content EINECS#
144104-59-6 5-Indolylboronic Acid ca. 100 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. May cause chemical conjunctivitis.
Skin:
Causes skin irritation.
Ingestion:
May cause gastrointestinal irritation with nausea, vomiting and diarrhea.
Inhalation:
Causes respiratory tract irritation. Can produce delayed pulmonary edema.
Chronic:
Effects may be delayed.

Section 4 - FIRST AID MEASURES
  Eyes: Immediately 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. Wash clothing before reuse.
Ingestion:
Never give anything by mouth to an unconscious person. Get medical aid. Do NOT induce vomiting. If conscious and alert, rinse mouth and drink 2-4 cupfuls of milk or water. 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. Do NOT use mouth-to-mouth resuscitation.
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. During a fire, irritating and highly toxic gases may be generated by thermal decomposition or combustion.
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. Clean up spills immediately, observing precautions in the Protective Equipment section. Avoid generating dusty conditions.
Provide ventilation.

Section 7 - HANDLING and STORAGE
  Handling:
Minimize dust generation and accumulation. Avoid breathing dust, vapor, mist, or gas. Avoid contact with eyes, skin, and clothing.
Keep container tightly closed. Avoid ingestion and inhalation. Use with adequate ventilation. Wash clothing before reuse.
Storage:
Store in a tightly closed container. Store in a dry area. Keep refrigerated. (Store below 4C/39F.)

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# 144104-59-6: Personal Protective Equipment Eyes: Wear appropriate protective eyeglasses or chemical safety goggles as described by OSHA's eye and face protection regulations in 29 CFR 1910.133 or European Standard EN166.
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: Not available.
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: Not available.
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: C8H8BNO2
Molecular Weight: 160.96

Section 10 - STABILITY AND REACTIVITY
  Chemical Stability:
Stable under normal temperatures and pressures.
Conditions to Avoid:
Incompatible materials, light, dust generation, excess heat.
Incompatibilities with Other Materials:
Acids, oxidizing agents, strong bases.
Hazardous Decomposition Products:
Nitrogen oxides, carbon monoxide, carbon dioxide, boron oxides.
Hazardous Polymerization: Has not been reported

Section 11 - TOXICOLOGICAL INFORMATION
  RTECS#:
CAS# 144104-59-6 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
5-Indolylboronic 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# 144104-59-6: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 144104-59-6 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 144104-59-6 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↓

分子结构数据


1、摩尔折射率:44.77

2、摩尔体积(cm3/mol):120.9

3、等张比容(90.2K):337.9

4、表面张力(dyne/cm):60.9

5、介电常数:无可用的

6、极化率(10-24cm3):17.74

7、单一同位素质量:161.06481 Da

8、标称质量:161 Da

9、平均质量:160.9656 Da

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:3

3.氢键受体数量:2

4.可旋转化学键数量:1

5.互变异构体数量:无

6.拓扑分子极性表面积56.2

7.重原子数量:12

8.表面电荷:0

9.复杂度:165

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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