959-28-4 (反-1,2-二苯甲酰乙烯,(E)-1,4-Diphenylbut-2-ene-1,4-dione)

CAS号:
959-28-4
中文名称:
反-1,2-二苯甲酰乙烯
英文名称:
(E)-1,4-Diphenylbut-2-ene-1,4-dione
分子式:
C16H12O2
分子量:
236.265284538269

反-1,2-二苯甲酰乙烯(959-28-4)名称与标识符

名称

中文别名:
反-1,2-二苯甲酰乙烯;1,2-联苯甲酰乙烯;trans-1,2-Dibenzoylethylene 反-1,2-二苯甲酰乙烯;反-1,2-二苯甲酰化苯;反-1,2-二苯酰乙烯;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;反-二苯酰乙烯;(E)-1,2-二苯甲酰基乙烯;
英文别名:
trans-1,2-Dibenzoylethylene;Dibenzoylethylene;trans-1,4-Diphenyl-2-butene-1,4-dione;1,2-Dibenzoylethylene, perdominantly trans, (trans-1,4-Diphenyl-2-butene-1,4-dione);(2E)-1,4-diphenylbut-2-ene-1,4-dione;1,2-Dibenzoylethylene;trans-1.4-Diphenyl-2-butene-1.4-dione;(2E)-1,4-diphenyl-2-buten-1,4-dione;(E)-1,2-Dibenzoylethene;(E)-1,2-DIBENZOYLETHYLENE;4-diphenyl-4-dion(e)-2-butene-1;perdominantlytrans;trans-1,2-Diabenzoylbenzene;trans-1,4-diphenylbut-2-en-1,4-dione;trans-1,4-diphenylbut-2-ene-1,4-dione;trans-dibenzoylethylene;TRANS-DIPHENACYLIDENE;trans-Dibenzoylethene;1,2-Dibenzoylethene;1,4-Diphenyl-2-butene-1,4-dione;2-BUTENE-1,4-DIONE, 1,4-DIPHENYL-;Ethylene, 1,2-dibenzoyl-;trans-1,2-(Dibenzoyl)ethylene;2-Butene-1,4-dione, 1,4-diphenyl-, (E)-;(E)-1,4-Diphenyl-2-butene-1,4-dione;(E)-1,4-diphenyl-but-2-ene-1,4-dione;2-Butene-1,4-dione, 1,4-diphenyl-, (2E)-;(2E)-1,4-diphenylbut-2-ene-1,4;(2E)-1,4-Diphenyl-2-butene-1,4-dione (ACI);2-Butene-1,4-dione, 1,4-diphenyl-, (E)- (8CI);2-Butene-1,4-dione, 1,4-diphenyl-, trans- (6CI);(E)-Dibenzoylethylene;NSC 1983;trans-1,2-Bis(benzoyl)ethylene;trans-1,2-Dibenzoylethene;WLN: RV1U1VR;Z56756394;2-Butene-1, 1,4-diphenyl-, (E)-;(2E)-1,4-Diphenyl-2-butene-1,4-dione #;6N-723;DTXSID70883625;2-Butene-1,4-dione,1,4-diphenyl-,(2E)-;NSC-1983;AE-848/01504029;USAF ND-57;BRN 1871333;0-07-00-00812 (Beilstein Handbook Reference);Ethylene,2-dibenzoyl-;CS-0204677;NSC28072;D2185;2-Butene-1, 1,4-diphenyl-;(E)-1,4-diphenylbut-2-ene-1,4-dione;2-Butene-1,4-dione,1,4-diphenyl-;NSC1983;NS00079849;4070-75-1;SCHEMBL2954318;1,4-Diphenylbut-2-ene-1,4-dione;959-28-4;starbld0000826;HMS1757J15;D90008;trans-1,4-dione;1,4-Diphenyl-but-2-ene-1,4-dione;trans-1,4-Diphenyl-2-butene-1,4-dione, 96%;AKOS001027092;MFCD00003083;NSC 28072;EINECS 223-780-6;NSC-28072;SCHEMBL2954324;EINECS 213-498-1;

标识符

MDL:
MFCD00003083
InChIKey:
WYCXGQSQHAXLPK-VAWYXSNFSA-N
Inchi:
1S/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+
SMILES:
C(C1C=CC=CC=1)(=O)/C=C/C(C1C=CC=CC=1)=O
BRN:
1871333

反-1,2-二苯甲酰乙烯(959-28-4)物化性质

实验特性

  • LogP : 3.30840
  • PSA : 34.14000
  • 折射率 : 1.6000 (estimate)
  • 沸点 : 338.73°C (rough estimate)
  • 熔点 : 109.0 to 112.0 deg-C
  • 闪点 : 138.2ºC
  • 溶解度 : 几乎不溶 (0.054 g/L) (25 ºC),
  • 颜色与性状 : 黄色针状晶体
  • 溶解性 : 未确定
  • 密度 : 1.141±0.06 g/cm3 (20 ºC 760 Torr),

计算特性

  • 精确分子量 : 236.08400
  • 氢键供体数量 : 0
  • 氢键受体数量 : 2
  • 可旋转化学键数量 : 4
  • 同位素质量 : 236.084
  • 重原子数量 : 18
  • 复杂度 : 286
  • 同位素原子数量 : 0
  • 确定原子立构中心数量 : 0
  • 不确定原子立构中心数量 : 0
  • 确定化学键立构中心数量 : 1
  • 不确定化学键立构中心数量 : 0
  • 共价键单元数量 : 1
  • 疏水参数计算参考值(XlogP) : 3.2
  • 表面电荷 : 0
  • 拓扑分子极性表面积 : 34.1

反-1,2-二苯甲酰乙烯(959-28-4)安全信息

反-1,2-二苯甲酰乙烯(959-28-4)国际标准相关数据

EINECS:
28072

反-1,2-二苯甲酰乙烯(959-28-4)海关数据

海关编码:
29143900

反-1,2-二苯甲酰乙烯(959-28-4)推荐厂家 更多厂家(29)

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反-1,2-二苯甲酰乙烯(959-28-4)合成路线

合成路线:1 步
反应条件:
参考文献:
Syntheses and applications of vinylstannanes
Darwish, Alla, 2009, , 71(1),
合成路线:1 步
反应条件:
参考文献:
Chemistry of oxaziridines. 12. Oxidation of alkylidenetriphenylphosphoranes with N-sulfonyloxaziridines
Davis, Franklin A.; Chen, Bang Chi, Journal of Organic Chemistry, 1990, 55(1), 360-3
合成路线:1 步
反应条件:
参考文献:
A Highly Tunable Stereoselective Dimerization of Methyl Ketone: Efficient Synthesis of E- and Z-1,4-Enediones
Xu, Kun; Fang, Yang; Yan, Zicong; Zha, Zhenggen; Wang, Zhiyong, Organic Letters, 2013, 15(9), 2148-2151
合成路线:1 步
反应条件:
参考文献:
Aerobic Oxidative Dehydrogenation of Ketones to 1,4-Enediones
Zhao, Bao-Yin; Zhang, Xing-Long; Guo, Rui-Li; Wang, Meng-Yue; Gao, Ya-Ru ; et al, Organic Letters, 2021, 23(4), 1216-1221
合成路线:1 步
反应条件:
参考文献:
Debromination with trialkyl phosphite
Dershowitz, S.; Proskauer, S., Journal of Organic Chemistry, 1961, 26, 3595-6
合成路线:1 步
反应条件:
参考文献:
Reduction of unsaturated 1,4-diketones by aluminum isopropoxide
Lutz, Robert E.; Gillespie, J. S. Jr., Journal of the American Chemical Society, 1950, 72, 344-6
合成路线:1 步
反应条件:
参考文献:
Synthesis of (E)-1,4-diaryl-2-butene-1,4-diones
Chan, Chieh-Kai; Chang, Meng-Yang, ARKIVOC (Gainesville, 2016, (5), 390-405
合成路线:1 步
反应条件:
参考文献:
Diastereoselective sp3-C-H Functionalization of Arylmethyl Ketones and Transformation of E- to Z-Products Through Photocatalysis
Rastogi, Gaurav K.; Deka, Bhaskar; Deb, Mohit L.; Baruah, Pranjal K., European Journal of Organic Chemistry, 2020, 2020(4), 424-428
合成路线:1 步
反应条件:
参考文献:
The Ramberg-Backlund rearrangement
Paquette, Leo A., Organic Reactions (Hoboken, 1977, 25,
合成路线:1 步
反应条件:
参考文献:
Studies on NaI/DMSO-induced retro-Michael addition (RMA) reactions on some 1,5-dicarbonyl compounds
Rao, H. Surya Prakash; Jothilingam, S., Journal of Chemical Sciences (Bangalore, 2005, 117(1), 27-32
合成路线:1 步
反应条件:
参考文献:
Reaction of N-fluoropyridinium salts with Wittig reagents: a novel and convenient approach to symmetric trans-olefins
Kiselyov, Alexander S., Tetrahedron Letters, 1994, 35(48), 8951-4
合成路线:1 步
反应条件:
参考文献:
trans-Dibenzoylethylene
Lutz, R. E., Organic Syntheses, 1940, 20, 29-32
合成路线:1 步
反应条件:
参考文献:
ZnII- and AuI-Catalyzed Regioselective Hydrative Oxidations of 3-En-1-ynes with Selectfluor. Realization of 1,4-Dioxo and 1,4-Oxohydroxy Functionalizations
Jadhav, Appaso Mahadev; Gawade, Sagar Ashok; Vasu, Dhananjayan; Dateer, Ramesh B.; Liu, Rai-Shung, Chemistry - A European Journal, 2014, 20(7), 1813-1817
合成路线:1 步
反应条件:
参考文献:
Synthesis of (E)-1,4-Enediones from α-Halo Ketones Through a Sodium Sulfinate Mediated Reaction
Li, Su-Yi; Wang, Xiao-Bing; Jiang, Neng; Kong, Ling-Yi, European Journal of Organic Chemistry, 2014, 2014(36), 8035-8039
合成路线:1 步
反应条件:
参考文献:
A new method of preparing dibenzoylethylene and related compounds
Conant, J. B.; Lutz, R. E., Journal of the American Chemical Society, 1923, 45, 1303-7
合成路线:1 步
反应条件:
参考文献:
Copper-catalyzed reaction of acylmethylide sulfur ylides with dialkyl azodicarboxylates
Zhou, Bing-nan; Dong, Jun; Xu, Jia-xi, Huaxue Shiji, 2019, 41(9), 899-904
合成路线:1 步
反应条件:
参考文献:
An approach to the synthesis of stipitatic acid
Maupin, Paul Hutsell II, 1983, , ,
合成路线:1 步
参考文献:
Asymmetric diastereoselective synthesis of spirocyclopropane derivatives of oxindole
Oseka, Maksim; Noole, Artur; Zari, Sergei; Oeeren, Mario; Jaerving, Ivar; et al, European Journal of Organic Chemistry, 2014, 2014(17), 3599-3606
合成路线:1 步
反应条件:
参考文献:
The copper-catalyzed decomposition of diazo ketones
Yates, Peter, Journal of the American Chemical Society, 1952, 74, 5376-81
合成路线:1 步
反应条件:
参考文献:
Squaraines as near-infrared photocatalysts for organic reactions
Sellet, Nicolas; Sebbat, Malik; Elhabiri, Mourad; Cormier, Morgan; Goddard, Jean-Philippe, Chemical Communications (Cambridge, 2022, 58(99), 13759-13762

反-1,2-二苯甲酰乙烯(959-28-4)相关文献

反-1,2-二苯甲酰乙烯(959-28-4)参考资料

Reaxys RN:
743958
Beilstein:
7,812
PubChem CID:

反-1,2-二苯甲酰乙烯(959-28-4) MSDS

基础信息

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 NamecontentEINECS#
959-28-42-Butene-1,4-Dione, 1,4-Diphenyl-, (e)97213-498-1
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