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2-(4-Biphenylyl)-5-phenyl-1,3,4-oxadiazole

PubChem CID
70065
Structure
2-(4-Biphenylyl)-5-phenyl-1,3,4-oxadiazole_small.png
2-(4-Biphenylyl)-5-phenyl-1,3,4-oxadiazole_3D_Structure.png
2-(4-Biphenylyl)-5-phenyl-1,3,4-oxadiazole__Crystal_Structure.png
Molecular Formula
Synonyms
  • 852-38-0
  • 2-(4-Biphenylyl)-5-phenyl-1,3,4-oxadiazole
  • 2-([1,1'-Biphenyl]-4-yl)-5-phenyl-1,3,4-oxadiazole
  • 2-phenyl-5-(4-phenylphenyl)-1,3,4-oxadiazole
  • 1,3,4-Oxadiazole, 2-(4-biphenylyl)-5-phenyl-
Molecular Weight
298.3 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Dates
  • Create:
    2005-03-26
  • Modify:
    2024-12-28

1 Structures

1.1 2D Structure

Chemical Structure Depiction
2-(4-Biphenylyl)-5-phenyl-1,3,4-oxadiazole.png

1.2 3D Conformer

1.3 Crystal Structures

CCDC Number
Crystal Structure Data
Crystal Structure Depiction
Crystal Structure Depiction

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-phenyl-5-(4-phenylphenyl)-1,3,4-oxadiazole
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)

2.1.2 InChI

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
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

2.1.3 InChIKey

WMAXWOOEPJQXEB-UHFFFAOYSA-N
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

2.1.4 SMILES

C1=CC=C(C=C1)C2=CC=C(C=C2)C3=NN=C(O3)C4=CC=CC=C4
Computed by OEChem 2.3.0 (PubChem release 2021.10.14)

2.2 Molecular Formula

C20H14N2O
Computed by PubChem 2.2 (PubChem release 2021.10.14)

2.3 Other Identifiers

2.3.1 CAS

2.3.2 Deprecated CAS

59597-86-3

2.3.3 European Community (EC) Number

2.3.4 UNII

2.3.5 DSSTox Substance ID

2.3.6 Nikkaji Number

2.3.7 NSC Number

2.3.8 Wikidata

2.4 Synonyms

2.4.1 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
298.3 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
XLogP3-AA
Property Value
4.7
Reference
Computed by XLogP3 3.0 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Donor Count
Property Value
0
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Acceptor Count
Property Value
3
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Rotatable Bond Count
Property Value
3
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Exact Mass
Property Value
298.110613074 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
298.110613074 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
38.9Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Heavy Atom Count
Property Value
23
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
355
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Covalently-Bonded Unit Count
Property Value
1
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2021.10.14)

3.2 Experimental Properties

3.2.1 Physical Description

White crystalline solid; [Aldrich MSDS]

3.3 SpringerMaterials Properties

3.4 Chemical Classes

Dyes -> Other Dyes

4 Spectral Information

4.1 1D NMR Spectra

1D NMR Spectra

4.1.1 1H NMR Spectra

1 of 2
Instrument Name
Varian A-60
Source of Sample
D. Ott, Los Alamos Scientific Lab., New Mexico
Copyright
Copyright © 2009-2024 John Wiley & Sons, Inc. All Rights Reserved.
Thumbnail
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2 of 2
Source of Spectrum
Sigma-Aldrich Co. LLC.
Source of Sample
Sigma-Aldrich Co. LLC.
Catalog Number
257850
Copyright
Copyright © 2021-2024 Sigma-Aldrich Co. LLC. - Database Compilation Copyright © 2021 John Wiley & Sons, Inc. All Rights Reserved.
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4.1.2 13C NMR Spectra

1 of 2
Source of Sample
Aldrich Chemical Company, Inc., Milwaukee, Wisconsin
Copyright
Copyright © 1980, 1981-2024 John Wiley & Sons, Inc. All Rights Reserved.
Thumbnail
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2 of 2
Source of Spectrum
Sigma-Aldrich Co. LLC.
Source of Sample
Sigma-Aldrich Co. LLC.
Catalog Number
257850
Copyright
Copyright © 2021-2024 Sigma-Aldrich Co. LLC. - Database Compilation Copyright © 2021 John Wiley & Sons, Inc. All Rights Reserved.
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4.1.3 17O NMR Spectra

Copyright
Copyright © 2016-2024 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved.
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4.2 Mass Spectrometry

4.2.1 GC-MS

1 of 3
View All
NIST Number
236123
Library
Main library
Total Peaks
95
m/z Top Peak
298
m/z 2nd Highest
181
m/z 3rd Highest
241
Thumbnail
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2 of 3
View All
NIST Number
76276
Library
Replicate library
Total Peaks
21
m/z Top Peak
181
m/z 2nd Highest
298
m/z 3rd Highest
105
Thumbnail
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4.3 UV Spectra

4.3.1 UV-VIS Spectra

Copyright
Copyright © 2008-2024 John Wiley & Sons, Inc. All Rights Reserved.
Thumbnail
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4.4 IR Spectra

4.4.1 FTIR Spectra

Technique
Mull
Source of Spectrum
Sigma-Aldrich Co. LLC.
Source of Sample
Aldrich
Catalog Number
257850
Copyright
Copyright © 2018-2024 Sigma-Aldrich Co. LLC. - Database Compilation Copyright © 2018-2024 John Wiley & Sons, Inc. All Rights Reserved.
Thumbnail
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4.4.2 ATR-IR Spectra

Source of Sample
Aldrich
Catalog Number
257850
Copyright
Copyright © 2018-2024 Sigma-Aldrich Co. LLC. - Database Compilation Copyright © 2018-2024 John Wiley & Sons, Inc. All Rights Reserved.
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6 Chemical Vendors

7 Use and Manufacturing

7.1 Uses

Sources/Uses
Suitable as a laser dye; [Santa Cruz Biotechnology, Inc.]

7.2 General Manufacturing Information

EPA TSCA Commercial Activity Status
1,3,4-Oxadiazole, 2-[1,1'-biphenyl]-4-yl-5-phenyl-: ACTIVE

8 Safety and Hazards

8.1 Hazards Identification

8.1.1 Hazards Summary

May cause irritation; [Aldrich MSDS] See Biphenyl.

9 Literature

9.1 Consolidated References

9.2 Springer Nature References

9.3 Thieme References

9.4 Chemical Co-Occurrences in Literature

9.5 Chemical-Gene Co-Occurrences in Literature

10 Patents

10.1 Depositor-Supplied Patent Identifiers

10.2 WIPO PATENTSCOPE

10.3 Chemical Co-Occurrences in Patents

10.4 Chemical-Disease Co-Occurrences in Patents

10.5 Chemical-Gene Co-Occurrences in Patents

11 Biological Test Results

11.1 BioAssay Results

12 Classification

12.1 ChemIDplus

12.2 NORMAN Suspect List Exchange Classification

12.3 EPA DSSTox Classification

12.4 EPA TSCA and CDR Classification

12.5 EPA Substance Registry Services Tree

12.6 MolGenie Organic Chemistry Ontology

13 Information Sources

  1. CAS Common Chemistry
    LICENSE
    The data from CAS Common Chemistry is provided under a CC-BY-NC 4.0 license, unless otherwise stated.
    https://creativecommons.org/licenses/by-nc/4.0/
    2-(4-Biphenylyl)-5-phenyl-1,3,4-oxadiazole
    https://commonchemistry.cas.org/detail?cas_rn=852-38-0
  2. ChemIDplus
    ChemIDplus Chemical Information Classification
    https://pubchem.ncbi.nlm.nih.gov/source/ChemIDplus
  3. DTP/NCI
    LICENSE
    Unless otherwise indicated, all text within NCI products is free of copyright and may be reused without our permission. Credit the National Cancer Institute as the source.
    https://www.cancer.gov/policies/copyright-reuse
  4. EPA Chemicals under the TSCA
    1,3,4-Oxadiazole, 2-[1,1'-biphenyl]-4-yl-5-phenyl-
    https://www.epa.gov/chemicals-under-tsca
    EPA TSCA Classification
    https://www.epa.gov/tsca-inventory
  5. EPA DSSTox
    1,3,4-Oxadiazole, 2-[1,1'-biphenyl]-4-yl-5-phenyl-
    https://comptox.epa.gov/dashboard/DTXSID3061213
    CompTox Chemicals Dashboard Chemical Lists
    https://comptox.epa.gov/dashboard/chemical-lists/
  6. European Chemicals Agency (ECHA)
    LICENSE
    Use of the information, documents and data from the ECHA website is subject to the terms and conditions of this Legal Notice, and subject to other binding limitations provided for under applicable law, the information, documents and data made available on the ECHA website may be reproduced, distributed and/or used, totally or in part, for non-commercial purposes provided that ECHA is acknowledged as the source: "Source: European Chemicals Agency, http://echa.europa.eu/". Such acknowledgement must be included in each copy of the material. ECHA permits and encourages organisations and individuals to create links to the ECHA website under the following cumulative conditions: Links can only be made to webpages that provide a link to the Legal Notice page.
    https://echa.europa.eu/web/guest/legal-notice
  7. FDA Global Substance Registration System (GSRS)
    LICENSE
    Unless otherwise noted, the contents of the FDA website (www.fda.gov), both text and graphics, are not copyrighted. They are in the public domain and may be republished, reprinted and otherwise used freely by anyone without the need to obtain permission from FDA. Credit to the U.S. Food and Drug Administration as the source is appreciated but not required.
    https://www.fda.gov/about-fda/about-website/website-policies#linking
  8. Haz-Map, Information on Hazardous Chemicals and Occupational Diseases
    LICENSE
    Copyright (c) 2022 Haz-Map(R). All rights reserved. Unless otherwise indicated, all materials from Haz-Map are copyrighted by Haz-Map(R). No part of these materials, either text or image may be used for any purpose other than for personal use. Therefore, reproduction, modification, storage in a retrieval system or retransmission, in any form or by any means, electronic, mechanical or otherwise, for reasons other than personal use, is strictly prohibited without prior written permission.
    https://haz-map.com/About
    1,3,4-Oxadiazole, 2-(1,1'-biphenyl)-4-yl-5-phenyl-
    https://haz-map.com/Agents/10291
  9. Japan Chemical Substance Dictionary (Nikkaji)
  10. NIST Mass Spectrometry Data Center
    LICENSE
    Data covered by the Standard Reference Data Act of 1968 as amended.
    https://www.nist.gov/srd/public-law
    1,3,4-Oxadiazole, 2-[1,1'-biphenyl]-4-yl-5-phenyl-
    http://www.nist.gov/srd/nist1a.cfm
  11. SpectraBase
    2-[1,1'-Biphenyl]-4-yl-5-phenyl-1,3,4-oxadiazole
    https://spectrabase.com/spectrum/3KvC37ZUrw
    2-(p-BIPHENYLYL)-5-PHENYL-1,3,4-OXADIAZOLE
    https://spectrabase.com/spectrum/FZUZfmxLyrA
    2-(4-Biphenylyl)-5-phenyl-1,3,4-oxadiazole
    https://spectrabase.com/spectrum/7oaAHgIfZJd
    2-(4-biphenyl)-5-phenyl-1,3,4-oxadiazole
    https://spectrabase.com/spectrum/LKXpWbuG4Bw
    2-(4-Biphenylyl)-5-phenyl-1,3,4-oxadiazole
    https://spectrabase.com/spectrum/ENoVt1iBV62
    2-[(4-PHENYL)-PHENYL]-5-PHENYL-1,3,4-OXADIAZOLE
    https://spectrabase.com/spectrum/9mwxdogPToM
    2-(4-biphenylyl)-5-phenyl-1,3,4-oxadiazole
    https://spectrabase.com/spectrum/4PIh2GLvAJ4
    2-(4-Biphenylyl)-5-phenyl-1,3,4-oxadiazole
    https://spectrabase.com/spectrum/1LHcliBReRH
    2-(4-Biphenylyl)-5-phenyl-1,3,4-oxadiazole
    https://spectrabase.com/spectrum/4QzxDbAbvpb
  12. NMRShiftDB
  13. Springer Nature
  14. SpringerMaterials
  15. The Cambridge Structural Database
  16. Thieme Chemistry
    LICENSE
    The Thieme Chemistry contribution within PubChem is provided under a CC-BY-NC-ND 4.0 license, unless otherwise stated.
    https://creativecommons.org/licenses/by-nc-nd/4.0/
  17. Wikidata
    2-(4-Biphenylyl)-5-phenyl-1,3,4-oxadiazole
    https://www.wikidata.org/wiki/Q72443851
  18. PubChem
  19. NORMAN Suspect List Exchange
    LICENSE
    Data: CC-BY 4.0; Code (hosted by ECI, LCSB): Artistic-2.0
    https://creativecommons.org/licenses/by/4.0/
    NORMAN Suspect List Exchange Classification
    https://www.norman-network.com/nds/SLE/
  20. EPA Substance Registry Services
  21. MolGenie
    MolGenie Organic Chemistry Ontology
    https://github.com/MolGenie/ontology/
  22. PATENTSCOPE (WIPO)
CONTENTS