852-38-0 (2-(4-联苯基)-5-苯基-1,3,4-恶二唑,2-([1,1'-Biphenyl]-4-yl)-5-phenyl-1,3,4-oxadiazole)

快速询单

结构式：

2-(4-联苯基)-5-苯基-1,3,4-恶二唑MOL文件

CAS号：

852-38-0

中文名称：

2-(4-联苯基)-5-苯基-1,3,4-恶二唑

英文名称：

2-([1,1'-Biphenyl]-4-yl)-5-phenyl-1,3,4-oxadiazole

分子式：

C₂₀H₁₄N₂O

分子量：

298.33796453476

2-(4-联苯基)-5-苯基-1,3,4-恶二唑(852-38-0)名称与标识符

名称

中文别名：

2-(4-联苯基)-5-苯基-1,3,4-恶二唑;2-(4-联苯基)-5-苯基-1,3,4-噁二唑;2-(1,1'-联苯-4-基)-5-苯基-1,3,4-恶二唑;2-(4-联苯)-5-苯基-1,3,4-噁二唑;2-(4-联苯基)-5-苯基恶二唑;2-(4-联苯基)-5-苯基-1,3,4-噁二唑 2-苯基-5-(4-联苯基)-1,3,4-噁二唑;2-苯基-5-(4-联苯基)-1,3,4-噁二唑;

英文别名：

2-([1,1'-Biphenyl]-4-yl)-5-phenyl-1,3,4-oxadiazole;2-(4-Biphenylyl)-5-phenyl-1,3,4-oxadiazole;2-phenyl-5-(4-phenylphenyl)-1,3,4-oxadiazole;5-(4'-Biphenylyl)-2-phenyl-1,3,4-oxadiazole;5-PHENYL-2-(4-BIPHENYLYL)-1,3,4-OXADIAZOLE, SCINTILLATION GRADE;PBD;2-(4-Biphenylyl)-5-phenyloxadiazole;4-oxadiazole, 2-[1,1'-biphenyl]-4-yl-5-phenyl-3;1,3,4-Oxadiazole, 2-(4-biphenylyl)-5-phenyl- (6CI, 8CI);2-[1,1′-Biphenyl]-4-yl-5-phenyl-1,3,4-oxadiazole (ACI);2-(4-Biphenyl)-5-phenyl-1,3,4-oxadiazole;2-(p-Biphenyl)-5-phenyl-1,3,4-oxadiazole;2-p-Biphenylyl-5-phenyl-1,3,4-oxadiazole;2-Phenyl-5-(4-biphenylyl)-1,3,4-oxadiazole;2-Phenyl-5-(4′-biphenylyl)-1,3,4-oxadiazole;2-Phenyl-5-p-biphenylyl-1,3,4-oxadiazole;5-(4′-Biphenylyl)-2-phenyl-1,3,4-oxadiazole;5-p-Biphenylyl-2-phenyl-1,3,4-oxadiazole;NSC 24858;Phenyl-2-p-biphenylyl-5-oxadiazole-1,3,4;InChI=1/C20H14N2O/c1-3-7-15(8-4-1)16-11-13-18(14-12-16)20-22-21-19(23-20)17-9-5-2-6-10-17/h1-14H;1,4-Oxadiazole, 2-(4-biphenylyl)-5-phenyl-;1,4-Oxadiazole, 2-[1,1'-biphenyl]-4-yl-5-phenyl-;EINECS 212-712-0;MFCD00003100;BCP11407;5-Phenyl-2-(4-biphenylyl)-1,3,4-oxadiazole;NSC24858;US7R82695E;NS00038871;SCHEMBL46424;2-([1,1-Biphenyl]-4-yl)-5-phenyl-1,3,4-oxadiazole;2-(biphenyl-4-yl)-5-phenyl-1,3,4-oxadiazole;AS-68398;1,3,4-Oxadiazole, 2-(1,1'-biphenyl)-4-yl-5-phenyl-;1,3,4-Oxadiazole, 2-[1,1'-biphenyl]-4-yl-5-phenyl-;HY-59021;2-[1,1'-Biphenyl]-4-yl-5-phenyl-1,3,4-oxadiazole #;DA-59982;2-{[1,1'-BIPHENYL]-4-YL}-5-PHENYL-1,3,4-OXADIAZOLE;2-Phenyl-5-diphenyl-1,3,4-oxadiazol;1,3,4-Oxadiazole, 2-(4-biphenylyl)-5-phenyl-;CS-0006544;852-38-0;2-(1,1'-BIPHENYL)-4-YL-5-PHENYL-1,3,4-OXADIAZOLE;2-(4-Biphenylyl)-5-phenyl-1,3,4-oxadiazole, 98%;AKOS003575205;NSC-24858;WMAXWOOEPJQXEB-UHFFFAOYSA-;E77615;UNII-US7R82695E;2-Biphenyl-4-yl-5-phenyl-1,3,4-oxadiazole;DTXSID3061213;

标识符

MDL：

MFCD00003100

InChIKey：

WMAXWOOEPJQXEB-UHFFFAOYSA-N

Inchi：

1S/C20H14N2O/c1-3-7-15(8-4-1)16-11-13-18(14-12-16)20-22-21-19(23-20)17-9-5-2-6-10-17/h1-14H

SMILES：

N1=C(C2C=CC=CC=2)OC(C2C=CC(C3C=CC=CC=3)=CC=2)=N1

2-(4-联苯基)-5-苯基-1,3,4-恶二唑(852-38-0)物化性质

实验特性

LogP : 5.07060
PSA : 38.92000
折射率 : 1.5700 (estimate)
沸点 : 439.76°C (rough estimate)
熔点 : 167-169 °C (lit.)
闪点 : 240.7±20.8 °C
颜色与性状 : 无色结晶性粉末。
溶解性 : 溶于甲苯和二甲苯，不溶于水。其酸或碱溶液加热则分解。
密度 : 1.1743 (rough estimate)

计算特性

精确分子量 : 298.11100
氢键供体数量 : 0
氢键受体数量 : 3
可旋转化学键数量 : 3
同位素质量 : 298.111
重原子数量 : 23
复杂度 : 355
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 : 0
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） : 4.7
互变异构体数量 : 无
表面电荷 : 0
拓扑分子极性表面积 : 38.9A^2

2-(4-联苯基)-5-苯基-1,3,4-恶二唑(852-38-0)安全信息

2-(4-联苯基)-5-苯基-1,3,4-恶二唑(852-38-0)国际标准相关数据

EINECS：

212-712-0

2-(4-联苯基)-5-苯基-1,3,4-恶二唑(852-38-0)海关数据

海关编码：

2934999090

海关数据：

中国海关编码：

2934999090

概述：

2934999090. 其他杂环化合物. 增值税率:17.0%. 退税率:13.0%. 监管条件:无. 最惠国关税:6.5%. 普通关税:20.0%

申报要素：

品名, 成分含量, 用途

Summary：

2934999090. other heterocyclic compounds. VAT:17.0%. Tax rebate rate:13.0%. . MFN tariff:6.5%. General tariff:20.0%

2-(4-联苯基)-5-苯基-1,3,4-恶二唑(852-38-0)推荐厂家更多厂家(23)

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2-(4-联苯基)-5-苯基-1,3,4-恶二唑(852-38-0)合成路线

合成路线：1 步

100989-00-2

_95%

852-38-0

反应条件：

1.1 Reagents: Trichloroacetonitrile , Triphenylphosphine (polymer-supported) Solvents: Acetonitrile ; 20 min, 150 °C

参考文献：

A simple and efficient one step synthesis of 1,3,4-oxadiazoles utilizing polymer-supported reagents and microwave heating

Wang, Ying; Sauer, Daryl R.; Djuric, Stevan W., Tetrahedron Letters, 2006, 47(1), 105-108

合成路线：1 步

3597-91-9

613-94-5

_87%

852-38-0

反应条件：

1.1 Reagents: Tetraethylammonium bromide , N-Hydroxyphthalimide , Tetraethylammonium p-toluenesulfonate Solvents: Acetonitrile , 2,2,2-Trifluoroethanol ; 3 h, 25 °C
1.2 7 h, 25 °C

参考文献：

Electrochemical one-pot synthesis of five-membered azaheterocycles via [4 + 1] cyclization

Wang, Qiang; Wang, Xincan; Liu, Qiang; Xie, Guanqun; Ding, Shujiang; et al, Organic Chemistry Frontiers, 2020, 7(23), 3912-3917

合成路线：1 步

412956-37-7

_85%

852-38-0

反应条件：

1.1 Reagents: Potassium carbonate , Hydrogen peroxide Catalysts: Iodine Solvents: Dimethyl sulfoxide , Water ; rt; 7 h, rt

参考文献：

Iodine-catalysed oxidative cyclization of acylhydrazones to 2,5-substituted 1,3,4-oxadiazoles

Majji, Ganesh; Rout, Saroj Kumar; Guin, Srimanta; Gogoi, Anupal; Patel, Bhisma K., RSC Advances, 2014, 4(11), 5357-5362

合成路线：1 步

100989-00-2

_80%

852-38-0

反应条件：

1.1 Reagents: Phosphorus oxychloride ; 10 h, reflux
1.2 Reagents: Sodium carbonate Solvents: Water ; neutralized

参考文献：

17O NMR studies of substituted 1,3,4-oxadiazoles

Gierczyk, Blazej; Zalas, Maciej; Kazmierczak, Marcin; Grajewski, Jakub; Pankiewicz, Radoslaw; et al, Magnetic Resonance in Chemistry, 2011, 49(10), 648-654

合成路线：1 步

3218-36-8

613-94-5

_77%

852-38-0

反应条件：

1.1 Reagents: Tetrabutylammonium iodide , Sodium carbonate Catalysts: Ferrocene , Platinum Solvents: Dimethylformamide , Water ; 6 h, 25 °C

参考文献：

Electrocatalytic synthesis of 2,5-disubstituted 1,3,4-oxadiazoles

Li, Mengfan; Wang, Rong; Hao, Wenjuan; Jiang, Bo, Youji Huaxue, 2020, 40(6), 1540-1548

合成路线：1 步

3218-36-8

613-94-5

_76%

852-38-0

反应条件：

1.1 Solvents: tert-Butanol ; 2 - 3 h, reflux; reflux → 0 °C
1.2 Reagents: Sodium hypochlorite Solvents: Water ; 1 - 2 h, rt

参考文献：

Sodium hypochlorite-mediated synthesis of 2,5-disubstituted 1,3,4-oxadiazoles from hydrazides and aldehydes

Paidi, Karuna Raman; Kolli, Murali Krishna; Reddy, Eeda Koti; Pedakotla, Venkata Ramana, Chemistry of Heterocyclic Compounds (New York, 2020, 56(3), 371-376

合成路线：1 步

_74%

反应条件：

1.1 Reagents: Sodium acetate Catalysts: 1,3-Bis(diphenylphosphino)propane , Palladium chloride Solvents: Dimethylformamide ; 3 h, 130 °C

参考文献：

Palladium-catalyzed one-pot synthesis of diazoles via tert-butyl isocyanide insertion

Fan, Xiang-Yuan; Jiang, Xiao; Zhang, Ying; Chen, Zhen-Bang; Zhu, Yong-Ming, Organic & Biomolecular Chemistry, 2015, 13(41), 10402-10408

2-(4-联苯基)-5-苯基-1,3,4-恶二唑(852-38-0)相关文献

1. Palladium-catalyzed one-pot synthesis of diazoles via tert-butyl isocyanide insertion
Xiang-Yuan Fan,Xiao Jiang,Ying Zhang,Zhen-Bang Chen,Yong-Ming Zhu Org. Biomol. Chem. 2015 13 10402
2. Columnar bent-core liquid crystals with two oxadiazole units and two or four alkyl chains and their phase-dependent fluorescence
M. Ferreira,E. Westphal,M. V. Ballottin,I. H. Bechtold,A. J. Bortoluzzi,D. Z. Mezalira,H. Gallardo New J. Chem. 2017 41 11766
3. Room temperature columnar liquid crystalline phases of luminescent non-symmetric star-shaped molecules containing two 1,3,4-oxadiazole units
Eduard Westphal,Marko Prehm,Ivan H. Bechtold,Carsten Tschierske,Hugo Gallardo J. Mater. Chem. C 2013 1 8011
4. White polymer light emitting diodes based on PVK: the effect of the electron injection barrier on transport properties, electroluminescence and controlling the electroplex formation
Dipjyoti Das,Peddaboodi Gopikrishna,Rahul Narasimhan,Ashish Singh,Anamika Dey,Parameswar Krishnan Iyer Phys. Chem. Chem. Phys. 2016 18 33077
5. Effect of small molecule additives on efficient operation of all inorganic polycrystalline perovskite light-emitting diodes
Bo Zhao,Ying Suet Lau,Ali Asgher Syed,Fangming Jin,Furong Zhu J. Mater. Chem. C 2019 7 5293
6. Efficient luminescence and photocatalytic behaviour in ultrafine TiO2 particles synthesized by arrested precipitation
Sreejith Kaniyankandy,Hirendra N. Ghosh J. Mater. Chem. 2009 19 3523
7. Water/alcohol soluble conjugated polymers as highly efficient electron transporting/injection layer in optoelectronic devices
Fei Huang,Hongbin Wu,Yong Cao Chem. Soc. Rev. 2010 39 2500
8. White perovskite based lighting devices
M. Bidikoudi,E. Fresta,R. D. Costa Chem. Commun. 2018 54 8150
9. Quinacridone-based π-conjugated electronic materials
Chenguang Wang,Zuolun Zhang,Yue Wang J. Mater. Chem. C 2016 4 9918
10. Green, near-infrared electroluminescence of novel yttrium tetrazole complexes
Hashem Shahroosvand,Leyla Najafi,Ezeddin Mohajerani,Amir Khabbazi,Mahmoud Nasrollahzadeh J. Mater. Chem. C 2013 1 1337

2-(4-联苯基)-5-苯基-1,3,4-恶二唑(852-38-0)参考资料

Beilstein：

252554

PubChem CID：

24855611

2-(4-联苯基)-5-苯基-1,3,4-恶二唑(852-38-0) MSDS

基础信息

Name:	Pbd Scintillation Grade Material Safety Data Sheet
Synonym:	1,3,4-Oxodiazole,2-1,1'-Biphenyl-4-yl-5-Pheny
CAS:	852-38-0

Section 1 - Chemical Product ? MSDS Name:Pbd Scintillation Grade Material Safety Data Sheet
Synonym:1,3,4-Oxodiazole,2-1,1'-Biphenyl-4-yl-5-Pheny

Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
852-38-0	1,3,4-Oxadiazole, 2-1,1'-Biphenyl-4-yl	ca 100	212-712-0

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# 852-38-0: 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: Powder
Color: white
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 168.00 - 170.00 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: C20H14N2O
Molecular Weight: 298.33

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, oxides of nitrogen, irritating and toxic fumes and gases, carbon dioxide.
Hazardous Polymerization: Has not been reported

Section 11 - TOXICOLOGICAL INFORMATION
? RTECS#:
CAS# 852-38-0 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
1,3,4-Oxadiazole, 2-1,1'-Biphenyl-4-yl-5-Phenyl - 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# 852-38-0: No information available.
Canada
CAS# 852-38-0 is listed on Canada's NDSL List.
CAS# 852-38-0 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 852-38-0 is listed on the TSCA inventory.

SECTION 16 - ADDITIONAL INFORMATION
N/A