4-丙氧基苯甲腈

4-丙氧基苯甲腈 基本信息
CAS号 60758-84-1 分子式 C10H11NO
分子量 161.20000 精确质量  161.08400
PSA  33.02000 LogP  2.34708

基本信息 展开↓

CAS号:
60758-84-1
3D弹球模型:
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分子式:
C10H11NO
分子量:
161.20000
中文名称:
4-丙氧基苯甲腈
英文名称:
4-PROPOXYBENZONITRILE
中文别名:
4-丙氧基苯甲腈;
4-n-Propoxybenzonitrile P-Propoxybenzonitrile
英文别名:
4-PROPOXYBENZONITRILE;
4-propoxybenzenecarbonitrile;
propoxy-4 benzonitrile;
4-Propoxy-benzonitril;
4-Propyloxy-benzoesaeure-nitril;
4-Propyloxy-benzonitril;
4-Propoxy-benzonitrile;
4-cyanophenyl propyl ether
精确分子量/精确质量:
161.08400
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。
InChI:
The Key: VYOPNUZYNSNYRA-UHFFFAOYSA-N

物化性质展开↓

外观与性状:
白色固体
密度:
1.03
沸点:
280.2ºC
闪点:
117.7ºC
折射率:
1.515
存储条件/存储方法:

在密封的贮藏器内,并放置阴凉,干燥的地方保存

稳定性相关:

避免接触氧化物

其它信息:

1.       性状:未确定

2.       密度(g/cm3  ):未确定

3.       相对蒸汽密度(g/mL,空气=1):未确定

4.       熔点(ºC):未确定

5.       沸点(ºC):未确定

6.       沸点(ºC,5.2kPa):未确定

7.       折射率(°):未确定

8.       闪点(℉):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(25℃):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(mg/mL 20 ºC)水:未确定

安全信息展开↓

海关代码:
2926909090
危险类别码:
R20/21/22
安全说明:
36/37
危险标志:
Xn: Harmful;

合成路线查看所有的合成路线

  • 33148-47-9

    4-(烯丙氧基)苯甲腈

  • ~98%

  • 60758-84-1

    4-丙氧基苯甲腈

  • +

  • 100-46-9

    苯甲胺

  • 767-00-0

    4-羟基苯甲腈

  • +

  • 106-94-5

    溴代正丙烷

  • ~92%

  • 60758-84-1

    4-丙氧基苯甲腈

  • 3328-57-2

    sodium p-cyanophenolate

  • +

  • 106-94-5

    溴代正丙烷

  • 60758-84-1

    4-丙氧基苯甲腈

毒理性展开↓

生态数据:

若无政府许可,勿将材料排入周围环境。

MSDS 展开↓

Name: 4-Propoxybenzonitrile 97% Material Safety Data Sheet
Synonym:
CAS: 60758-84-1
Section 1 - Chemical Product   MSDS Name:4-Propoxybenzonitrile 97% Material Safety Data Sheet
Synonym:

Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS
CAS# Chemical Name content EINECS#
60758-84-1 4-Propoxybenzonitrile 97% unlisted
Hazard Symbols: XN
Risk Phrases: 20/21/22

Section 3 - HAZARDS IDENTIFICATION
  EMERGENCY OVERVIEW
Harmful by inhalation, in contact with skin and if swallowed.
Potential Health Effects
Eye:
May cause eye irritation.
Skin:
May cause skin irritation. Harmful if absorbed through the skin.
Ingestion:
Harmful if swallowed. May cause irritation of the digestive tract.
Inhalation:
Harmful if inhaled. 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:
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:

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# 60758-84-1: 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: white
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: Not available.
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: C10H11NO
Molecular Weight: 161

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

Section 11 - TOXICOLOGICAL INFORMATION
  RTECS#:
CAS# 60758-84-1 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
4-Propoxybenzonitrile - 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
Shipping Name: NITRILES, SOLID, TOXIC, N.O.S.*
Hazard Class: 6.1
UN Number: 3276
Packing Group: III
IMO
Shipping Name: NITRILES, TOXIC, N.O.S.
Hazard Class: 6.1
UN Number: 3276
Packing Group: III
RID/ADR
Shipping Name: NITRILES, TOXIC, N.O.S.
Hazard Class: 6.1
UN Number: 3276
Packing group: III

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 36/37 Wear suitable protective clothing and
gloves.
WGK (Water Danger/Protection)
CAS# 60758-84-1: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 60758-84-1 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 60758-84-1 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: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:46.94

2.摩尔体积(m3/mol):155.5

3.等张比容(90.2K):391.7

4.表面张力(dyne/cm):40.2

5.极化率10-24cm3):18.61

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: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:12

8.表面电荷:0

9.复杂度:162

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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