5-氯氧化吲哚

5-氯氧化吲哚 基本信息
CAS号 17630-75-0 分子式 C8H6ClNO
分子量 167.59200 精确质量  167.01400
PSA  29.10000 LogP  1.97260

基本信息 展开↓

CAS号:
17630-75-0
3D弹球模型:
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分子式:
C8H6ClNO
分子量:
167.59200
中文名称:
5-氯氧化吲哚
英文名称:
5-Chlorooxindole
中文别名:
5-氯氧化吲哚;
5-氯吲哚-2-酮;
5-氯吲哚酮;
5-氯羟吲哚;
5-氯羟基吲哚;
5-氯吲哚啉-2-酮;
5-氯二氢吲哚-2-酮
英文别名:
5-Chlorooxindole;
5-chloro-1,3-dihydroindol-2-one;
5-Chloro-2-indolinone;
5-Chloro-2-oxindole
精确分子量/精确质量:
167.01400
极性分子表面积/PSA:
29.10000
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:
MFCD00191927
EINECS:
412-200-9
PubChem:
24847781
InChI:
InChI=1/C8H4ClNO/c9-6-1-2-7-5(3-6)4-8(11)10-7/h1-4H

物化性质展开↓

外观与性状:
灰白色结晶粉末
密度:
1.362 g/cm3
熔点:
194-197 °C(lit.)
沸点:
348.3ºC at 760 mmHg
闪点:
164.5ºC
折射率:
1.663
蒸汽压:
0.00881mmHg at 25°C
存储条件/存储方法:

常温密闭避光,通风干燥

稳定性相关:

常温常压下稳定

避免的物料:氧化物

其它信息:

1.       性状:不确定

2.       密度(g/mL,25/4):不确定

3.       相对蒸汽密度(g/mL,空气=1):不确定

4.       熔点(ºC):194-197 l(it.)

5.       沸点(ºC,常压):不确定

6.       沸点(ºC, 5.2kPa):不确定

7.       折射率:不确定

8.       闪点(ºC):不确定

9.       比旋光度(º):不确定

10.    自燃点或引燃温度(ºC):不确定

11.    蒸气压(kPa,25ºC):不确定

12.    饱和蒸气压(kPa,60ºC):不确定

13.    燃烧热(KJ/mol):不确定

14.    临界温度(ºC):不确定

15.    临界压力(KPa):不确定

16.    油水(辛醇/水)分配系数的对数值:不确定

17.    爆炸上限(%,V/V):不确定

18.    爆炸下限(%,V/V):不确定

19.    溶解性:不确定

安全信息展开↓

海关代码:
2933790090
WGK_Germany:
2
德国有关水污染物质的分类清单
危险类别码:
R22;R36/37/38;R43;R62
安全说明:
S22-S36/37-S61-S45-S36/37/39-S24
安全标志:
S22:不要吸入粉尘。
S24:避免接触皮肤。
S45:出现意外或者感到不适,立刻到医生那里寻求帮助(最好带去产品容器标签)。
S61:避免排放到环境中。参考专门的说明/安全数据表。
:
:
危险标志:
Xn:Harmful

合成路线查看所有的合成路线

  • 17630-76-1

    5-氯靛红

  • ~88%

  • 17630-75-0

    5-氯氧化吲哚

  • 106-47-8

    对氯苯胺

  • +

  • 79-04-9

    一氯代乙酰氯

  • ~84%

  • 17630-75-0

    5-氯氧化吲哚

  • 1422148-82-0

    1422148-82-0

  • ~81%

  • 17630-75-0

    5-氯氧化吲哚

化学图谱

  1. 5-氯羟吲哚红外图谱(IR1)

  2. 5-氯羟吲哚红外图谱(IR2)

  3. 5-氯羟吲哚核磁图(13CNMR)

  4. 5-氯羟吲哚核磁图(1HNMR)

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毒理性展开↓

生态数据:

对水体是危害的,即使小量产品不能接触地下水,水道或污水系统,未经政府许可勿将材料排入周围环境。

MSDS 展开↓

Name: 5-Chlorooxindole Material Safety Data Sheet
Synonym:
CAS: 17630-75-0
Section 1 - Chemical Product   MSDS Name:5-Chlorooxindole Material Safety Data Sheet
Synonym:

Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS
CAS# Chemical Name content EINECS#
17630-75-0 5-Chlorooxindole unlisted
Hazard Symbols: XN
Risk Phrases: 22 36/37/38 43 62

Section 3 - HAZARDS IDENTIFICATION
  EMERGENCY OVERVIEW
Harmful if swallowed. Irritating to eyes, respiratory system and skin. May cause sensitization by skin contact. Possible risk of impaired fertility.
Potential Health Effects
Eye:
Causes eye irritation.
Skin:
Causes skin irritation. May be harmful if absorbed through the skin.
May cause sensitization by skin contact.
Ingestion:
Harmful if swallowed. May cause irritation of the digestive tract.
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# 17630-75-0: 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: Powder
Color: off-white
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 194 - 197 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: C8H6ClNO
Molecular Weight: 167.59

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

Section 11 - TOXICOLOGICAL INFORMATION
  RTECS#:
CAS# 17630-75-0 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
5-Chlorooxindole - 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.
R 43 May cause sensitization by skin contact.
R 62 Possible risk of impaired fertility.
Safety Phrases:
S 24 Avoid contact with skin.
S 36/37/39 Wear suitable protective clothing, gloves
and eye/face protection.
S 45 In case of accident or if you feel unwell, seek
medical advice immediately (show the label where
possible).
WGK (Water Danger/Protection)
CAS# 17630-75-0: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 17630-75-0 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 17630-75-0 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:2933790090

概述:
2933790090 其他内酰胺. 增值税率:17.0% 退税率:9.0% 监管条件:无 最惠国关税:9.0% 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:
2933790090. other lactams. VAT:17.0%. Tax rebate rate:9.0%. . MFN tariff:9.0%. 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:42.18

2、   摩尔体积(m3/mol):123.0

3、   等张比容(90.2K):323.0

4、   表面张力(dyne/cm):47.5

5、   极化率10-24cm3):16.72

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:1

4.可旋转化学键数量:0

5.互变异构体数量:3

6.拓扑分子极性表面积29.1

7.重原子数量:11

8.表面电荷:0

9.复杂度:183

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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