喹啉-N-氧化物

喹啉-N-氧化物 基本信息
CAS号 1613-37-2 分子式 C9H7NO
分子量 145.15800 精确质量  145.05300
PSA  25.46000 LogP  2.26830

基本信息 展开↓

CAS号:
1613-37-2
3D弹球模型:
立即前往扯扯看
分子式:
C9H7NO
分子量:
145.15800
中文名称:
喹啉-N-氧化物
英文名称:
Quinoline-N-oxide hydrate
中文别名:
喹啉-N-氧化物;
1,3-dibromo-5-methylbenzene;
3,5-Dibromo Toluene;
3,5-Dibromotoluene;
xylenol orange;
Isocyanic Acid Tert-Butyl Ester;
left-Butyl isocyanate;
Propane, 2-isocyano-2-methyl-;
2-Methyl-2-isocyanopropane;
2-isocyano-2-methyl-propan;
T-BUTYLISOCYANIDE;
TERT-BUTYL ISONITRILE;
2-ISOCYANO-2-METHYL-PROPANE;
tert-Butylisocyanate;
tert-Butyl isocyanate;
一缩二乙二醇一异辛醚;
二乙二醇单(2-乙基已基)醚;
二乙二醇一(2-乙基已基)醚;
二乙二醇(2-乙基已基)醚;
二甘醇单(2-乙己基)醚;
二甘醇一(2-乙己基)醚;
二甘醇(2-乙己基)醚;
2-乙己基卡必醇;
2-{(2-[(2-乙基己基)氧基]乙氧基}乙醇;
一缩二乙二醇单(2-乙基已基)醚;
一缩二乙二醇一(2-乙基已基)醚;
二乙二醇单辛醚
英文别名:
Quinoline-N-oxide hydrate;
Quinoline N-Oxide Hydrate;
1-oxidoquinolin-1-ium;
Quinoline 1-oxide
精确分子量/精确质量:
145.05300
极性分子表面积/PSA:
25.46000
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。
EINECS:
216-560-6
InChI:
InChI=1/C9H7NO/c11-10-7-3-5-8-4-1-2-6-9(8)10/h1-7H

物化性质展开↓

外观与性状:
赭色至棕色结晶粉末和块
密度:
1.13g/cm3
熔点:
48-53 °C
沸点:
173 °C / 4mmHg
闪点:
135.2ºC
折射率:
1.597
蒸汽压:
0.00206mmHg at 25°C
其它信息:

1.       性状:未确定。

2.       密度(g/mL,25/4): 未确定

3.       相对蒸汽密度(g/mL,空气=1):未确定

4.       熔点(ºC):48-53

5.       沸点(ºC,常压):173

6.       沸点(ºC,5.2kPa): 未确定

7.       折射率: 未确定

8.       闪点(ºC): 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,25ºC): 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:
2933499090
安全说明:
S24/25
RTECS号:
VC2335000
安全标志:
S24/25:防止皮肤和眼睛接触。

合成路线查看所有的合成路线

  • 91-22-5

    喹啉

  • +

  • 359-48-8

    Peroxytrifluoroacetic acid

  • ~99%

  • 1613-37-2

    喹啉-N-氧化物

  • 91-22-5

    喹啉

  • ~97%

  • 1613-37-2

    喹啉-N-氧化物

  • 1466-88-2

    2-硝基肉桂醛

  • ~88%

  • 1613-37-2

    喹啉-N-氧化物

化学图谱

  1. 喹啉-N-氧化物核磁图(1HNMR)

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毒理性展开↓

CHEMICAL IDENTIFICATION

RTECS NUMBER :
VC2340000
CHEMICAL NAME :
Quinoline, 1-oxide
CAS REGISTRY NUMBER :
1613-37-2
LAST UPDATED :
198906
DATA ITEMS CITED :
1
MOLECULAR FORMULA :
C9-H7-N-O
MOLECULAR WEIGHT :
145.17

HEALTH HAZARD DATA

ACUTE TOXICITY DATA

MUTATION DATA

TYPE OF TEST :
Mutation test systems - not otherwise specified
TEST SYSTEM :
Bacteria - Escherichia coli
DOSE/DURATION :
50 umol/L
REFERENCE :
MUREAV Mutation Research. (Elsevier Science Pub. B.V., POB 211, 1000 AE Amsterdam, Netherlands) V.1- 1964- Volume(issue)/page/year: 203,81,1988
毒理学数据:

   致突变数据:大肠埃希菌突变检测系统:50umol/L

MSDS 展开↓

Name: Quinoline-n-oxide hydrate Material Safety Data Sheet
Synonym:
CAS: 1613-37-2
Section 1 - Chemical Product   MSDS Name:Quinoline-n-oxide hydrate Material Safety Data Sheet
Synonym:

Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS
CAS# Chemical Name content EINECS#
1613-37-2 Quinoline-N-oxide hydrate 216-560-6
Hazard Symbols: None Listed.
Risk Phrases: None Listed.

Section 3 - HAZARDS IDENTIFICATION
  EMERGENCY OVERVIEW
The toxicological properties of this material have not been fully investigated.Hygroscopic (absorbs moisture from the air).
Potential Health Effects
Eye:
May cause eye irritation.
Skin:
May cause skin irritation.
Ingestion:
No information found.
Inhalation:
May cause respiratory tract irritation.
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:
Flush skin with plenty of water for at least 15 minutes while removing contaminated clothing and shoes. Get medical aid if irritation develops or persists.
Ingestion:
Get medical aid. Wash mouth out with water.
Inhalation:
Remove from exposure and move to fresh air immediately. Get medical aid if cough or other symptoms appear.
Notes to Physician:

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.
Exposure Limits CAS# 1613-37-2: Personal Protective Equipment Eyes: Wear chemical splash goggles.
Skin:
Wear appropriate protective gloves to prevent skin exposure.
Clothing:
Wear a chemical apron.
Respirators:
A NIOSH/MSHA approved air purifying dust or mist respirator or European Standard EN 149.

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: 52 - 55 deg C
Autoignition Temperature: Not available.
Flash Point: > 112 deg C (> 233.60 deg F)
Explosion Limits, lower: Not available.
Explosion Limits, upper: Not available.
Decomposition Temperature:
Solubility in water:
Specific Gravity/Density:
Molecular Formula: C9H7NO.xH2O
Molecular Weight: 145.16

Section 10 - STABILITY AND REACTIVITY
  Chemical Stability:
Not available.
Conditions to Avoid:
Exposure to moist air or water.
Incompatibilities with Other Materials:
Strong oxidizing agents - moisture.
Hazardous Decomposition Products:
Carbon monoxide, oxides of nitrogen, carbon dioxide.
Hazardous Polymerization: Has not been reported.

Section 11 - TOXICOLOGICAL INFORMATION
  RTECS#:
CAS# 1613-37-2: VC2340000 LD50/LC50:
Not available.
Carcinogenicity:
Quinoline-N-oxide hydrate - Not listed by ACGIH, IARC, or NTP.
Other:
See actual entry in RTECS for complete information.

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: Not available.
Risk Phrases:
Safety Phrases:
S 24/25 Avoid contact with skin and eyes.
WGK (Water Danger/Protection)
CAS# 1613-37-2: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 1613-37-2 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 1613-37-2 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:2933499090

概述:
2933499090. 其他含喹琳或异喹啉环系的化合物〔但未进一步稠合的〕. 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:
2933499090. other compounds containing in the structure a quinoline or isoquinoline ring-system (whether or not hydrogenated), not further fused. 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↓

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:0

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:无

6.拓扑分子极性表面积25.5

7.重原子数量:11

8.表面电荷:0

9.复杂度:138

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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