5-吲哚硼酸频哪醇酯

5-吲哚硼酸频哪醇酯 基本信息
CAS号 269410-24-4 分子式 C14H18BNO2
分子量 243.10900 精确质量  243.14300
PSA  34.25000 LogP  2.46710

基本信息 展开↓

CAS号:
269410-24-4
3D弹球模型:
立即前往扯扯看
分子式:
C14H18BNO2
分子量:
243.10900
中文名称:
5-吲哚硼酸频哪醇酯
英文名称:
5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole
中文别名:
5-吲哚硼酸频哪醇酯;
1H-吲哚-5-硼酸频哪醇酯;
5-(4,4,5,5-四甲基-1,3,2-二氧硼戊环-2-基)-1H-吲哚;
5-(4,4,5,5-四甲基-1,3,2-二氧杂硼烷-2-基)-1H-吲哚;
吲哚-5-硼酸频哪酯
英文别名:
5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole;
5-Indolylboronic acid,pinacol ester;
5-(4,4,5,5-TetraMethyl-1,3,2-dioxaborolan-2-yl)-1H-indole;
pinacol indol-5-ylboronate;
1H-Indole-5-boronic acid pinacol ester;
Indole-5-boronic acid pinacol ester;
5-Indoleboronic Acid Pinacol Ester;
5-Indoleboronic acid pinacol ester;
5-Indoleboronicacidpinacolester
精确分子量/精确质量:
243.14300
极性分子表面积/PSA:
34.25000
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。
贝尔斯坦号/MDL:
MFCD03789263
PubChem:
24880953
InChI:
InChI=1/C14H18BNO2/c1-13(2)14(3,4)18-15(17-13)11-5-6-12-10(9-11)7-8-16-12/h5-9,16H,1-4H3

物化性质展开↓

密度:
1.11g/cm3
熔点:
120-125 °C(lit.)
沸点:
396ºC at 760mmHg
闪点:
193.3ºC
水溶解性:
Insoluble
折射率:
1.562
蒸汽压:
4.03E-06mmHg at 25°C
存储条件/存储方法:

保存方法:密闭,阴凉,干燥处

稳定性相关:

避氧化物、不相容的材料、矿物酸、卤素

其它信息:

1.      性状:浅黄色的固体

2.      密度(g/mL25 ºC):未确定

3.      相对蒸汽密度(g/mL,空气=1):未确定

4.      熔点(ºC):114-116.5

5.      沸点(ºC,常压):未确定

6.      沸点(ºC1mmHg):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:不能溶解于水的

安全信息展开↓

海关代码:
2933990090
WGK_Germany:
3
德国有关水污染物质的分类清单
危险类别码:
R22;R36/37/38
安全说明:
S26-S36-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。
S36:穿戴合适的防护服装。
危险标志:
Xn:Harmful;

合成路线查看所有的合成路线

  • 17422-32-1

    5-氯吲哚

  • +

  • 73183-34-3

    联硼酸频那醇酯

  • ~92%

  • 269410-24-4

    5-吲哚硼酸频哪醇酯

  • 10075-50-0

    5-溴吲哚

  • +

  • 73183-34-3

    联硼酸频那醇酯

  • ~83%

  • 269410-24-4

    5-吲哚硼酸频哪醇酯

  • 144150-77-6

    5-indolyl p-toluenesulfonate

  • +

  • 73183-34-3

    联硼酸频那醇酯

  • ~74%

  • 269410-24-4

    5-吲哚硼酸频哪醇酯

MSDS 展开↓

Name: 5-(4 4 5 5-Tetramethyl-1 3 2-dioxaborolan- 2-yl)-1H-indole Material Safety Data Sheet
Synonym: Indole-5-boronic acid pinacol este
CAS: 269410-24-4
Section 1 - Chemical Product   MSDS Name:5-(4 4 5 5-Tetramethyl-1 3 2-dioxaborolan- 2-yl)-1H-indole Material Safety Data Sheet
Synonym:Indole-5-boronic acid pinacol este

Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS
CAS# Chemical Name content EINECS#
269410-24-4 5-(4,4,5,5-Tetramethyl-1,3,2-dioxaboro 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# 269410-24-4: 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: pale yellow
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 114 - 116.5 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: Insoluble.
Specific Gravity/Density:
Molecular Formula: C14H18BNO2
Molecular Weight: 243.11

Section 10 - STABILITY AND REACTIVITY
  Chemical Stability:
Not available.
Conditions to Avoid:
Incompatible materials.
Incompatibilities with Other Materials:
Strong oxidizing agents, halogens, mineral acids.
Hazardous Decomposition Products:
Carbon monoxide, oxides of nitrogen, carbon dioxide, oxides of boron.
Hazardous Polymerization: Will not occur.

Section 11 - TOXICOLOGICAL INFORMATION
  RTECS#:
CAS# 269410-24-4 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
5-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan- 2-yl)-1H-indole - 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# 269410-24-4: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 269410-24-4 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 269410-24-4 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:70.93

2、  摩尔体积(cm3/mol):218.5

3、  等张比容(90.2K):548.1

4、  表面张力(dyne/cm):39.5

5、  极化率(10-24cm3):28.12

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:1

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34.2

7.重原子数量:18

8.表面电荷:0

9.复杂度:316

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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