4-哌啶磺酰苯胺

4-哌啶磺酰苯胺 基本信息
CAS号 6336-68-1 分子式 C11H16N2O2S
分子量 240.32200 精确质量  240.09300
PSA  71.78000 LogP  3.04330

基本信息 展开↓

CAS号:
6336-68-1
3D弹球模型:
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分子式:
C11H16N2O2S
分子量:
240.32200
中文名称:
4-哌啶磺酰苯胺
英文名称:
4-piperidin-1-ylsulfonylaniline
中文别名:
4-哌啶磺酰苯胺;
4-(哌啶-1-磺酰基)-苯胺;
4-哌啶磺酰基苯胺
英文别名:
4-piperidin-1-ylsulfonylaniline;
4-(piperidylsulfonyl)phenylamine;
4-(piperidin-1-ylsulphonyl)aniline;
4-Aminophenylsulphonylpiperidine;
4-(1-Piperidinylsulfonyl)aniline;
4-(piperidine-1-sulfonyl)aniline;
4-(piperidylsulfonyl)aniline;
4-(Piperidinosulfonyl)aniline;
4-(piperidin-1-ylsulfonyl)aniline;
4-(piperidin-1-sulfonyl)phenylamine;
4-(Piperidine-1-sulfonyl)-phenylamine
精确分子量/精确质量:
240.09300
极性分子表面积/PSA:
71.78000
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: ZTTBIWZAAMPNBE-UHFFFAOYSA-N

物化性质展开↓

密度:
1.284g/cm3
熔点:
169ºC
沸点:
419.3ºC at 760 mmHg
闪点:
207.4ºC
折射率:
1.602

安全信息展开↓

海关代码:
2935009090
危险类别码:
R20/21/22
安全说明:
26-36/37/39
危险标志:
Xi

合成路线查看所有的合成路线

  • 5702-82-9

    4'-(1-哌啶基磺酰基)乙酰苯胺

  • ~96%

  • 6336-68-1

    4-哌啶磺酰苯胺

  • 121-60-8

    对乙酰胺基苯磺酰氯

  • 6336-68-1

    4-哌啶磺酰苯胺

  • 98-74-8

    对硝基苯磺酰氯

  • 6336-68-1

    4-哌啶磺酰苯胺

MSDS 展开↓

Name: 4-(Piperidinosulfonyl)aniline 97% Material Safety Data Sheet
Synonym:
CAS: 6336-68-1
Section 1 - Chemical Product   MSDS Name:4-(Piperidinosulfonyl)aniline 97% Material Safety Data Sheet
Synonym:

Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS
CAS# Chemical Name content EINECS#
6336-68-1 4-(Piperidinosulfonyl)aniline 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:
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# 6336-68-1: 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: 166 - 170 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: C11H16N2O2S
Molecular Weight: 240

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# 6336-68-1 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
4-(Piperidinosulfonyl)aniline - 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# 6336-68-1: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 6336-68-1 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 6336-68-1 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:2935009090

概述:
2935009090 其他磺(酰)胺. 增值税率:17.0% 退税率:9.0% 监管条件:无 最惠国关税:6.5% 普通关税:35.0%
申报要素:
品名, 成分含量, 用途
摘要/Summary:
2935009090 other sulphonamides VAT:17.0% Tax rebate rate:9.0% Supervision conditions:none MFN tariff:6.5% General tariff:35.0%

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):1.2

2.氢键供体数量:1

3.氢键受体数量:4

4.可旋转化学键数量:2

5.互变异构体数量:无

6.拓扑分子极性表面积:71.8

7.重原子数量:16

8.表面电荷:0

9.复杂度:309

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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