4-氰基苯甲酮

4-氰基苯甲酮 基本信息
CAS号 1503-49-7 分子式 C14H9NO
分子量 207.22700 精确质量  207.06800
PSA  40.86000 LogP  2.78928

基本信息 展开↓

CAS号:
1503-49-7
3D弹球模型:
立即前往扯扯看
分子式:
C14H9NO
分子量:
207.22700
中文名称:
4-氰基苯甲酮
英文名称:
4-CYANOBENZOPHENONE
中文别名:
4-氰基苯甲酮;
4-氰基苯并苯基酮;
4-苯甲酰苯甲腈
英文别名:
4-CYANOBENZOPHENONE;
4-benzoylbenzonitrile;
4-Cyanobenzophenone
精确分子量/精确质量:
207.06800
极性分子表面积/PSA:
40.86000
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:
MFCD00016382
EINECS:
216-126-6
PubChem:
24873502
BRN:
641181
InChI:
The Key: YSZWJJANSNFQMM-UHFFFAOYSA-N

物化性质展开↓

密度:
1.19g/cm3
熔点:
110-114 °C(lit.)
沸点:
377ºC at 760mmHg
闪点:
181.8ºC
折射率:
1.616
蒸汽压:
6.95E-06mmHg at 25°C
存储条件/存储方法:

保持贮藏器密封、储存在阴凉、干燥的地方,确保工作间有良好的通风或排气装置

稳定性相关:

如果遵照规格使用和储存则不会分解,未有已知危险反应,避免氧化物

其它信息:

1.       性状:浅黄色粉末。

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):110-114

5.       沸点(ºC,常压):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:不溶于水。

安全信息展开↓

包装等级:
III
风险类别:
6.1
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-S36
危险标志:
Xn: Harmful;

合成路线查看所有的合成路线

  • 58666-77-6

    4-trimethylstannylbenzonitrile

  • +

  • 98-88-4

    苯甲酰氯

  • ~99%

  • 1503-49-7

    4-氰基苯甲酮

  • 201230-82-2

    carbon monoxide

  • +

  • 3058-39-7

    4-碘氰基苯

  • +

  • 841-76-9

    三苯基铝 溶液

  • ~96%

  • 2920-38-9

    4-氰基联苯

  • +

  • 1503-49-7

    4-氰基苯甲酮

  • 201230-82-2

    carbon monoxide

  • +

  • 3058-39-7

    4-碘氰基苯

  • +

  • 58482-37-4

    triphenylaluminium etherate

  • ~96%

  • 119-61-9

    二苯甲酮

  • +

  • 2920-38-9

    4-氰基联苯

毒理性展开↓

生态数据:

对是水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-Cyanobenzophenone Material Safety Data Sheet
Synonym:
CAS: 1503-49-7
Section 1 - Chemical Product   MSDS Name:4-Cyanobenzophenone Material Safety Data Sheet
Synonym:

Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS
CAS# Chemical Name content EINECS#
1503-49-7 4-Cyanobenzophenone 216-126-6
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. Use only in a chemical fume hood.
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# 1503-49-7: 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: Not available.
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 109 - 112 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: C14H9NO
Molecular Weight: 207.23

Section 10 - STABILITY AND REACTIVITY
  Chemical Stability:
Stable.
Conditions to Avoid:
Incompatible materials.
Incompatibilities with Other Materials:
Strong oxidizing agents, strong bases, strong reducing agents.
Hazardous Decomposition Products:
Nitrogen oxides, carbon monoxide, carbon dioxide.
Hazardous Polymerization: Will not occur.

Section 11 - TOXICOLOGICAL INFORMATION
  RTECS#:
CAS# 1503-49-7 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
4-Cyanobenzophenone - 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
No information available.
IMO
No information available.
RID/ADR
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 36/37 Wear suitable protective clothing and
gloves.
WGK (Water Danger/Protection)
CAS# 1503-49-7: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 1503-49-7 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 1503-49-7 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:60.77

2、   摩尔体积m3/mol173.7

3、   等张比容90.2K470.3

4、   表面张力dyne/cm: 53.6

5、   介电常数:无可用

6、   偶极距10-24cm3:无可用

7、   极化率:24.09

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:2

5.互变异构体数量:无

6.拓扑分子极性表面积40.9

7.重原子数量:16

8.表面电荷:0

9.复杂度:287

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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