1-(苯磺酰)-1H-吲哚-2-甲醛

1-(苯磺酰)-1H-吲哚-2-甲醛 基本信息
CAS号 80360-23-2 分子式 C15H11NO3S
分子量 285.31800 精确质量  285.04600
PSA  64.52000 LogP  3.77160

基本信息 展开↓

CAS号:
80360-23-2
3D弹球模型:
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分子式:
C15H11NO3S
分子量:
285.31800
中文名称:
1-(苯磺酰)-1H-吲哚-2-甲醛
英文名称:
1-(Phenylsulfonyl)-1H-indole-2-carbaldehyde
中文别名:
1-(苯磺酰)-1H-吲哚-2-甲醛;
1-(苯基磺酰基)-1H-吲哚-2-甲醛
英文别名:
1-(Phenylsulfonyl)-1H-indole-2-carbaldehyde;
1-(benzenesulfonyl)indole-2-carbaldehyde
精确分子量/精确质量:
285.04600
极性分子表面积/PSA:
64.52000
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:
MFCD03086091
InChI:
InChI=1/C15H11NO3S/c17-11-13-10-12-6-4-5-9-15(12)16(13)20(18,19)14-7-2-1-3-8-14/h1-11H

物化性质展开↓

密度:
1.31g/cm3
熔点:
111ºC
沸点:
513.6ºC at 760 mmHg
闪点:
264.4ºC
折射率:
1.644
其它信息:

1. 熔点(ºC):111

安全信息展开↓

海关代码:
2933990090
安全说明:
S24/25
危险标志:
Xi

合成路线查看所有的合成路线

  • 40899-71-6

    N-苯磺酸吲哚

  • +

  • 68-12-2

    N,N-二甲基甲酰胺

  • ~86%

  • 80360-23-2

    1-(苯磺酰)-1H-吲哚-2-甲醛

  • 1382978-37-1

    1382978-37-1

  • ~61%

  • 80360-23-2

    1-(苯磺酰)-1H-吲哚-2-甲醛

  • 40900-03-6

    lithium,1-(benzenesulfonyl)-2H-indol-2-ide

  • +

  • 68-12-2

    N,N-二甲基甲酰胺

  • ~50%

  • 80360-23-2

    1-(苯磺酰)-1H-吲哚-2-甲醛

MSDS 展开↓

Name: 1-(Phenylsulfonyl)-1h-indole-2-carbaldehyde 97% Material Safety Data Sheet
Synonym:
CAS: 80360-23-2
Section 1 - Chemical Product   MSDS Name:1-(Phenylsulfonyl)-1h-indole-2-carbaldehyde 97% Material Safety Data Sheet
Synonym:

Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS
CAS# Chemical Name content EINECS#
80360-23-2 1-(Phenylsulfonyl)-1H-indole-2-carbald 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:
Absorb spill with inert material (e.g. vermiculite, sand or earth), then place in suitable 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.
Store under an inert atmosphere.

Section 8 - EXPOSURE CONTROLS, PERSONAL PROTECTION
  Engineering Controls:
Use adequate ventilation to keep airborne concentrations low.
Exposure Limits CAS# 80360-23-2: 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: Liquid
Color: yellow
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 110 - 112 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: C15H11NO3S
Molecular Weight: 285.32

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

Section 11 - TOXICOLOGICAL INFORMATION
  RTECS#:
CAS# 80360-23-2 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
1-(Phenylsulfonyl)-1H-indole-2-carbaldehyde - 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# 80360-23-2: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 80360-23-2 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 80360-23-2 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:78.58

2、  摩尔体积(cm3/mol):216.9

3、  等张比容(90.2K):590.0

4、  表面张力(dyne/cm):54.7

5、  极化率(10-24cm3):31.15

计算化学数据


1.疏水参数计算参考值(XlogP):3

2.氢键供体数量:0

3.氢键受体数量:3

4.可旋转化学键数量:3

5.互变异构体数量:无

6.拓扑分子极性表面积64.5

7.重原子数量:20

8.表面电荷:0

9.复杂度:450

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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