4-乙酰氨苯甲腈

4-乙酰氨苯甲腈 基本信息
CAS号 35704-19-9 分子式 C9H8N2O
分子量 160.17300 精确质量  160.06400
PSA  52.89000 LogP  1.58968

基本信息 展开↓

CAS号:
35704-19-9
3D弹球模型:
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分子式:
C9H8N2O
分子量:
160.17300
中文名称:
4-乙酰氨苯甲腈
英文名称:
N-(4-cyanophenyl)acetamide
中文别名:
4-乙酰氨苯甲腈;
4'-氰基乙酰基苯胺;
4-乙酰胺基苯甲腈
英文别名:
N-(4-cyanophenyl)acetamide;
4-acetaminobenzonitrile;
4′-Cyanoacetanilide;
N-(4-Cyanophenyl)acetamide;
EINECS 252-685-2;
p-Acetamidobenzonitirle;
4‘-Cyanoacetanilide;
ACETANILIDE,4'-CYANO;
4-Cyanoacetanilide;
p-cyanoacetanilide
精确分子量/精确质量:
160.06400
极性分子表面积/PSA:
52.89000
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:
MFCD00001814
EINECS:
252-685-2
PubChem:
24850118
InChI:
The Key: UFKRTEWFEYWIHD-UHFFFAOYSA-N

物化性质展开↓

外观与性状:
灰白色结晶粉末和块
密度:
1.16 g/cm3
熔点:
206-208 °C(lit.)
沸点:
392.1ºC at 760 mmHg
闪点:
191ºC
折射率:
1.557
存储条件/存储方法:

 密封、阴凉干燥处保存

稳定性相关:

常规情况下不会分解,没有危险反应

其它信息:

1.       性状: 粉末

2.       密度(g/mL,20 ºC):未确定

3.       相对蒸汽密度(g/mL,空气=1): 未确定

4.       熔点(ºC):204-206

5.       沸点(ºC,25mm hg): 未确定

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:不能溶解的

安全信息展开↓

海关代码:
2926909090
WGK_Germany:
3
德国有关水污染物质的分类清单
危险类别码:
R20/21/22
安全说明:
S26-S28-S36/37/39-S45
RTECS号:
AE1846000
安全标志:
S26:万一接触眼睛,立即使用大量清水冲洗并送医诊治。
S28:接触皮肤之后,立即使用大量皂液洗涤。
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)。
:
危险标志:
Xn: Harmful;Xi: Irritant;

合成路线查看所有的合成路线

  • 108-24-7

    乙酸酐

  • +

  • 873-74-5

    对氨基苯腈

  • ~96%

  • 35704-19-9

    4-乙酰氨苯甲腈

  • 103-88-8

    4'-溴乙酰苯胺

  • +

  • 557-21-1

    氰化锌

  • ~95%

  • 35704-19-9

    4-乙酰氨苯甲腈

  • 622-50-4

    N-(4-碘苯基)乙酰胺

  • +

  • 140-29-4

    氰化苄

  • ~94%

  • 35704-19-9

    4-乙酰氨苯甲腈

毒理性展开↓

CHEMICAL IDENTIFICATION

RTECS NUMBER :
AE1846000
CHEMICAL NAME :
Acetanilide, 4'-cyano-
CAS REGISTRY NUMBER :
35704-19-9
BEILSTEIN REFERENCE NO. :
0776361
LAST UPDATED :
199612
DATA ITEMS CITED :
1
MOLECULAR FORMULA :
C9-H8-N2-O
MOLECULAR WEIGHT :
160.19
WISWESSER LINE NOTATION :
NCR DMV1

HEALTH HAZARD DATA

ACUTE TOXICITY DATA

TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
470 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
APFRAD Annales Pharmaceutiques Francaises. (SPPIF, B.P.22, F-41353 Vineuil, France) V.1- 1943- Volume(issue)/page/year: 41,391,1983
毒理学数据:

1、急性毒性:小鼠经口LD50470 mg/kg

生态数据:

对水是稍微有危害的不要让未稀释或大量的产品接触地下水、水道或者污水系统,若无政府许可,勿将材料排入周围环境

MSDS 展开↓

Name: 4 -Cyanoacetanilide Material Safety Data Sheet
Synonym:
CAS: 35704-19-9
Section 1 - Chemical Product   MSDS Name:4 -Cyanoacetanilide Material Safety Data Sheet
Synonym:

Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS
CAS# Chemical Name content EINECS#
35704-19-9 4'-Cyanoacetanilide 252-685-2
Hazard Symbols: XN
Risk Phrases: 20/21/22 36/37/38

Section 3 - HAZARDS IDENTIFICATION
  EMERGENCY OVERVIEW
Harmful by inhalation, in contact with skin and if swallowed.
Irritating to eyes, respiratory system and skin.
Potential Health Effects
Eye:
Causes eye irritation.
Skin:
Causes skin irritation. Harmful if absorbed through the skin.
Ingestion:
Harmful if swallowed. May cause irritation of the digestive tract.
Inhalation:
Harmful if inhaled. Causes 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:
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# 35704-19-9: 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: white
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 206 - 208 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: C9H8N2O
Molecular Weight: 160.17

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, carbon dioxide.
Hazardous Polymerization: Has not been reported

Section 11 - TOXICOLOGICAL INFORMATION
  RTECS#:
CAS# 35704-19-9: AE1846000 LD50/LC50:
CAS# 35704-19-9: Oral, mouse: LD50 = 470 mg/kg.
Carcinogenicity:
4'-Cyanoacetanilide - 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: XN
Risk Phrases:
R 20/21/22 Harmful by inhalation, in contact with
skin and if swallowed.
R 36/37/38 Irritating to eyes, respiratory system
and skin.
Safety Phrases:
S 26 In case of contact with eyes, rinse immediately
with plenty of water and seek medical advice.
S 36/37/39 Wear suitable protective clothing, gloves
and eye/face protection.
WGK (Water Danger/Protection)
CAS# 35704-19-9: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 35704-19-9 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 35704-19-9 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↓

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:2

4.可旋转化学键数量:1

5.互变异构体数量:3

6.拓扑分子极性表面积52.9

7.重原子数量:12

8.表面电荷:0

9.复杂度:208

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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