3-异丙氧基丙腈

3-异丙氧基丙腈 基本信息
CAS号 110-47-4 分子式 C6H11NO
分子量 113.15800 精确质量  113.08400
PSA  33.02000 LogP  1.32508

基本信息 展开↓

CAS号:
110-47-4
3D弹球模型:
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分子式:
C6H11NO
分子量:
113.15800
中文名称:
3-异丙氧基丙腈
英文名称:
β-ISOPROPOXYPROPIONITRILE
中文别名:
3-异丙氧基丙腈
英文别名:
β-ISOPROPOXYPROPIONITRILE;
3-Isopropoxypropanenitrile;
3-isopropoxypropiononitrile;
Isopropoxypropionitrile;
3-Isopropyloxy-propionitril;
3-ISOPROPOXYPROPIONITRILE;
Propionitrile,3-isopropoxy
精确分子量/精确质量:
113.08400
极性分子表面积/PSA:
33.02000
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:
203-771-3
InChI:
The Key: BMSYXLRQGIFLFO-UHFFFAOYSA-N

物化性质展开↓

密度:
0.886g/cm3
沸点:
188.1ºC at 760 mmHg
闪点:
75.1ºC
折射率:
1.407
蒸汽压:
0.61mmHg at 25°C

安全信息展开↓

海关代码:
2926909090

合成路线查看所有的合成路线

  • 107-13-1

    丙烯腈

  • +

  • 67-63-0

    异丙醇

  • ~83%

  • 110-47-4

    3-异丙氧基丙腈

  • 109-75-1

    烯丙基腈

  • +

  • 67-63-0

    异丙醇

  • ~81%

  • 110-47-4

    3-异丙氧基丙腈

MSDS 展开↓

Name: Isopropoxypropionitrile 99+% Material Safety Data Sheet
Synonym:
CAS: 110-47-4
Section 1 - Chemical Product   MSDS Name:Isopropoxypropionitrile 99+% Material Safety Data Sheet
Synonym:

Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS
CAS# Chemical Name content EINECS#
110-47-4 3-isopropoxypropionitrile 99+ 203-771-3
Hazard Symbols: XN
Risk Phrases: 20/21/22

Section 3 - HAZARDS IDENTIFICATION
  EMERGENCY OVERVIEW
Not available.
Appearance: clear, colorless.
Not available.
Target Organs: None.
Potential Health Effects
The toxicological properties of this material have not been investigated. Use appropriate procedures to prevent opportunities for direct contact with the skin or eyes and to prevent inhalation.

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 immediately.
Skin:
Get medical aid. Flush skin with plenty of soap and water for at least 15 minutes while removing contaminated clothing and shoes.
Remove contaminated clothing and shoes.
Ingestion:
If victim is conscious and alert, give 2-4 cupfuls of milk or water.
Get medical aid immediately.
Inhalation:
Get medical aid immediately. Remove from exposure to fresh air immediately. If not breathing, give artificial respiration. If breathing is difficult, give oxygen.
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. During a fire, irritating and highly toxic gases may be generated by thermal decomposition or combustion.
Extinguishing Media:
Use agent most appropriate to extinguish fire.

Section 6 - ACCIDENTAL RELEASE MEASURES
  General Information: Use proper personal protective equipment as indicated in Section 8.
Spills/Leaks:
Clean up spills immediately, observing precautions in the Protective Equipment section.

Section 7 - HANDLING and STORAGE
  Handling:
Wash thoroughly after handling. Remove contaminated clothing and wash before reuse. Avoid contact with eyes, skin, and clothing. Avoid ingestion and inhalation.
Storage:
Store in a cool, dry place. Keep container closed when not in use.

Section 8 - EXPOSURE CONTROLS, PERSONAL PROTECTION
  Engineering Controls:
Use process enclosure, local exhaust ventilation, or other engineering controls to control airborne levels.
Exposure Limits +--------------------+-------------------+-------------------+-----------------+ | Chemical Name | ACGIH | NIOSH |OSHA - Final PELs| |--------------------|-------------------|-------------------|-----------------| | 3-isopropoxypropion|none listed |none listed |none listed | | itrile | | | | +--------------------+-------------------+-------------------+-----------------+ OSHA Vacated PELs: 3-isopropoxypropionitrile: No OSHA Vacated PELs are listed for this chemical.
Personal Protective Equipment Eyes: Wear chemical goggles.
Skin:
Wear appropriate protective gloves to prevent skin exposure.
Clothing:
Wear appropriate protective clothing to minimize contact with skin.
Respirators:
A respiratory protection program that meets OSHA's 29 CFR 1910.134 and ANSI Z88.2 requirements or European Standard EN 149 must be followed whenever workplace conditions warrant a respirator's use.

Section 9 - PHYSICAL AND CHEMICAL PROPERTIES
 
Physical State: Not available.
Appearance: clear, colorless
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 0 deg C
Autoignition Temperature: Not available.
Flash Point: Not available.
NFPA Rating: health-1; flammability-2; reactivity-1
Explosion Limits, Lower: Not available.
Upper: Not available.
Decomposition Temperature:
Solubility:
Specific Gravity/Density:
Molecular Formula: C6H11NO
Molecular Weight: 113.15

Section 10 - STABILITY AND REACTIVITY
  Chemical Stability:
Stable under normal temperatures and pressures.
Conditions to Avoid:
Incompatible materials, strong oxidants.
Incompatibilities with Other Materials:
Not available.
Hazardous Decomposition Products:
Irritating and toxic fumes and gases.
Hazardous Polymerization: Not available.

Section 11 - TOXICOLOGICAL INFORMATION
  RTECS#:
CAS# 110-47-4 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
3-isopropoxypropionitrile - Not listed by ACGIH, IARC, NIOSH, NTP, or OSHA.
See actual entry in RTECS for complete information.

Section 12 - ECOLOGICAL INFORMATION
 

Section 13 - DISPOSAL CONSIDERATIONS
  Chemical waste generators must determine whether a discarded chemical is classif as a hazardous waste.
US EPA guidelines for the classification determination are listed in 40 CFR Part Additionally, waste generators must consult state and local hazardous waste regu ensure complete and accurate classification.
RCRA P-Series: None listed.
RCRA U-Series: None listed.

Section 14 - TRANSPORT INFORMATION
 
CDG/CPL
Not classified as hazardous for supply.
Canadian TDG
No information available.

Section 15 - REGULATORY INFORMATION
 
European/International Regulations
European Labeling in Accordance with EC Directives
Hazard Symbols: XN
Risk Phrases:
R 20/21/22 Harmful by inhalation, in contact with
skin and if swallowed.
Safety Phrases:
S 24/25 Avoid contact with skin and eyes.
WGK (Water Danger/Protection)
CAS# 110-47-4: 2
United Kingdom Occupational Exposure Limits
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
WHMIS: Not available.
CAS# 110-47-4 is not listed on Canada's Ingredient Disclosure List.
Exposure Limits
US FEDERAL
TSCA
CAS# 110-47-4 is listed on the TSCA inventory.
Health & Safety Reporting List
None of the chemicals are on the Health & Safety Reporting List.
Chemical Test Rules
None of the chemicals in this product are under a Chemical Test Rule.
Section 12b
None of the chemicals are listed under TSCA Section 12b.
TSCA Significant New Use Rule
None of the chemicals in this material have a SNUR under TSCA.
SARA
Section 302 (RQ)
None of the chemicals in this material have an RQ.
Section 302 (TPQ)
None of the chemicals in this product have a TPQ.
Section 313
No chemicals are reportable under Section 313.
Clean Air Act:
This material does not contain any hazardous air pollutants.
This material does not contain any Class 1 Ozone depletors.


SECTION 16 - ADDITIONAL INFORMATION
N/A

海关数据查看详细

中国海关编码:2926909090

概述:
2926909090 其他腈基化合物. 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:30.0%
申报要素:
品名, 成分含量, 用途
摘要/Summary:
HS:2926909090 other nitrile-function compounds VAT:17.0% Tax rebate rate:9.0% Supervision conditions:none MFN tariff:6.5% General tariff:30.0%

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:31.46

2、  摩尔体积(cm3/mol):127.6

3、  等张比容(90.2K):296.2

4、  表面张力(dyne/cm):28.9

5、  极化率(10-24cm3):12.47

计算化学数据


1.疏水参数计算参考值(XlogP):0.6

2.氢键供体数量:0

3.氢键受体数量:2

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33

7.重原子数量:8

8.表面电荷:0

9.复杂度:89.9

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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