反-1,2-二苯酰乙烯

反-1,2-二苯酰乙烯 基本信息
CAS号 959-28-4 分子式 C16H12O2
分子量 236.26500 精确质量  236.08400
PSA  34.14000 LogP  3.30840

基本信息 展开↓

CAS号:
959-28-4
分子式:
C16H12O2
分子量:
236.26500
中文名称:
反-1,2-二苯酰乙烯
英文名称:
TRANS-1,2-DIBENZOYLETHYLENE
中文别名:
反-1,2-二苯酰乙烯;
反-1,2-二苯甲酰乙烯;
反-1,4-二苯基-2-丁烯-1,4-二酮;
反式-1,4-二苯基-2-丁烯-1,4-二酮
英文别名:
TRANS-1,2-DIBENZOYLETHYLENE;
trans-1,4-diphenylbut-2-ene-1,4-dione;
4-diphenyl-4-dion(e)-2-butene-1;
trans-1,4-diphenyl-2-butene-1,4-dione;
dibenzoyl ethylene;
trans-1,2-Diabenzoylbenzene;
(E)-1,2-DIBENZOYLETHYLENE;
perdominantlytrans;
trans-dibenzoylethylene;
(E)-1,2-Dibenzoylethene;
(2E)-1,4-diphenyl-2-buten-1,4-dione;
trans-1,4-diphenylbut-2-en-1,4-dione;
TRANS-DIPHENACYLIDENE
精确分子量/精确质量:
236.08400
极性分子表面积/PSA:
34.14000
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:
MFCD00003083
EINECS:
213-498-1
PubChem:
959-33-1
BRN:
743958
InChI:
InChI=1/C16H12O2/c17-15(13-7-3-1-4-8-13)11-12-16(18)14-9-5-2-6-10-14/h1-12H/b12-11+

生产制备方法及用途展开↓

制备方法


由反丁烯二酰氯与苯在无水三氯化铝存在下反应而得,产率78%-83%。

合成制备方法


由反丁烯二酰氯与苯在无水三氯化铝存在下反应而得,产率78%-83%

用途简介


有机合成中间体

用途


有机合成中间体

物化性质展开↓

密度:
1.141g/cm3
熔点:
109-112 °C(lit.)
沸点:
368.5ºC at 760mmHg
闪点:
138.2ºC
折射率:
1.597
存储条件/存储方法:

储存在冷干燥的条件下,通风的地区远离加热和不相容的物质,密封保存

稳定性相关:

常温常压下稳定,避免氧化物接触

其它信息:

1.     性状:黄色针状晶体

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):111

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:未确定

安全信息展开↓

WGK_Germany:
3
德国有关水污染物质的分类清单
安全说明:
S22-S24/25
RTECS号:
EM7000000
安全标志:
S22:不要吸入粉尘。
S24/25:防止皮肤和眼睛接触。

合成路线查看所有的合成路线

  • 20913-05-7

    (Phenylcarbonylmethylene)triphenylphosphorane

  • ~98%

  • 959-28-4

    反-1,2-二苯酰乙烯

  • 495-71-6

    1,2-联苯甲酰乙烷

  • ~92%

  • 959-28-4

    反-1,2-二苯酰乙烯

  • 20913-05-7

    (Phenylcarbonylmethylene)triphenylphosphorane

  • ~85%

  • 603-35-0

    三苯基膦

  • +

  • 959-28-4

    反-1,2-二苯酰乙烯

化学图谱

  1. 反-1,2-二苯甲酰化苯红外图谱(IR1)

  2. 反-1,2-二苯甲酰化苯红外图谱(IR2)

  3. 反-1,2-二苯甲酰化苯质谱(MS)

上一页 1/4 下一页

毒理性展开↓

生态数据:

对水是稍微有害的,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: Trans-1 2-Dibenzoylethylene 97% Material Safety Data Sheet
Synonym: 1, 4-Diphenyl-2-Butene-1, 4 Dione
CAS: 959-28-4
Section 1 - Chemical Product   MSDS Name:Trans-1 2-Dibenzoylethylene 97% Material Safety Data Sheet
Synonym:1, 4-Diphenyl-2-Butene-1, 4 Dione

Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS
CAS# Chemical Name content EINECS#
959-28-4 2-Butene-1,4-Dione, 1,4-Diphenyl-, (e) 97 213-498-1
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.
Potential Health Effects
Eye:
May cause eye irritation. The toxicological properties of this material have not been fully investigated.
Skin:
May cause skin irritation. The toxicological properties of this material have not been fully investigated.
Ingestion:
May cause irritation of the digestive tract. The toxicological properties of this substance have not been fully investigated.
Inhalation:
May cause respiratory tract irritation. The toxicological properties of this substance have not been fully investigated.
Chronic:
No information found.

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. Wash clothing before reuse.
Ingestion:
Never give anything by mouth to an unconscious person. Get medical aid. Do NOT induce vomiting. If conscious and alert, rinse mouth and drink 2-4 cupfuls of milk or 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. 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. Use water spray, dry chemical, carbon dioxide, or appropriate 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. Clean up spills immediately, observing precautions in the Protective Equipment section. Avoid generating dusty conditions.
Provide ventilation.

Section 7 - HANDLING and STORAGE
  Handling:
Wash thoroughly after handling. Remove contaminated clothing and wash before reuse. Use with adequate ventilation. Minimize dust generation and accumulation. Avoid contact with eyes, skin, and clothing. Keep container tightly closed. Avoid ingestion and inhalation.
Storage:
Store in a tightly closed container. Store in a cool, dry, well-ventilated area away from incompatible substances.

Section 8 - EXPOSURE CONTROLS, PERSONAL PROTECTION
  Engineering Controls:
Use adequate ventilation to keep airborne concentrations low.
Exposure Limits CAS# 959-28-4: Personal Protective Equipment Eyes: Wear appropriate protective eyeglasses or chemical safety goggles as described by OSHA's eye and face protection regulations in 29 CFR 1910.133 or European Standard EN166.
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: Crystalline powder
Color: yellow
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 108.00 - 111.00 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: C16H12O2
Molecular Weight: 236.27

Section 10 - STABILITY AND REACTIVITY
  Chemical Stability:
Stable under normal temperatures and pressures.
Conditions to Avoid:
Incompatible materials, dust generation, excess heat, strong oxidants.
Incompatibilities with Other Materials:
Oxidizing agents.
Hazardous Decomposition Products:
Carbon monoxide, irritating and toxic fumes and gases, carbon dioxide.
Hazardous Polymerization: Has not been reported

Section 11 - TOXICOLOGICAL INFORMATION
  RTECS#:
CAS# 959-28-4 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
2-Butene-1,4-Dione, 1,4-Diphenyl-, (e)- - 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
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.
S 28A After contact with skin, wash immediately with
plenty of water.
S 37 Wear suitable gloves.
S 45 In case of accident or if you feel unwell, seek
medical advice immediately (show the label where
possible).
WGK (Water Danger/Protection)
CAS# 959-28-4: No information available.
Canada
CAS# 959-28-4 is listed on Canada's NDSL List.
CAS# 959-28-4 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 959-28-4 is listed on the TSCA inventory.


SECTION 16 - ADDITIONAL INFORMATION
N/A

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:70.57

2、  摩尔体积(m3/mol):207.0

3、  等张比容(90.2K):539.9

4、  表面张力(dyne/cm):46.2

5、  极化率10-24cm3):27.97

计算化学数据


1、  疏水参数计算参考值(XlogP):3.2

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:4

5、  拓扑分子极性表面积(TPSA):34.1

6、  重原子数量:18

7、  表面电荷:0

8、  复杂度:286

9、  同位素原子数量:0

10、  确定原子立构中心数量:0

11、  不确定原子立构中心数量:0

12、  确定化学键立构中心数量:1

13、  不确定化学键立构中心数量:0

14、  共价键单元数量:1

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