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Diphenyl terephthalate

PubChem CID
73757
Structure
Diphenyl terephthalate_small.png
Diphenyl terephthalate_3D_Structure.png
Molecular Formula
Synonyms
  • Diphenyl terephthalate
  • 1539-04-4
  • Terephthalic acid, diphenyl ester
  • 1,4-diphenyl benzene-1,4-dicarboxylate
  • DIPHENYLTEREPHTHALATE
Molecular Weight
318.3 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
Diphenyl terephthalate.png

1.2 3D Conformer

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

diphenyl benzene-1,4-dicarboxylate
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)

2.1.2 InChI

InChI=1S/C20H14O4/c21-19(23-17-7-3-1-4-8-17)15-11-13-16(14-12-15)20(22)24-18-9-5-2-6-10-18/h1-14H
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

2.1.3 InChIKey

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

2.1.4 SMILES

C1=CC=C(C=C1)OC(=O)C2=CC=C(C=C2)C(=O)OC3=CC=CC=C3
Computed by OEChem 2.3.0 (PubChem release 2021.10.14)

2.2 Molecular Formula

C20H14O4
Computed by PubChem 2.2 (PubChem release 2021.10.14)

2.3 Other Identifiers

2.3.1 CAS

2.3.2 European Community (EC) Number

2.3.3 UNII

2.3.4 DSSTox Substance ID

2.3.5 Nikkaji Number

2.3.6 NSC Number

2.3.7 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
318.3 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
XLogP3
Property Value
5
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
4
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Rotatable Bond Count
Property Value
6
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Exact Mass
Property Value
318.08920892 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
318.08920892 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
52.6Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Heavy Atom Count
Property Value
24
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
373
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 odorless powder; [Alfa Aesar MSDS]

3.3 SpringerMaterials Properties

3.4 Chemical Classes

3.4.1 Plasticizers

Plastics & Rubber -> Other Plasticizers

4 Spectral Information

4.1 1D NMR Spectra

4.1.1 1H NMR Spectra

Instrument Name
BRUKER AC-300
Source of Sample
NIST, Gaithersburg, Maryland Pfaltz & Bauer, Inc.
Copyright
Copyright © 1991-2024 John Wiley & Sons, Inc. All Rights Reserved.
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4.1.2 13C NMR Spectra

Instrument Name
Bruker WM-250
Copyright
Copyright © 2002-2024 Wiley-VCH Verlag GmbH & Co. KGaA. All Rights Reserved.
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4.2 Mass Spectrometry

4.2.1 GC-MS

1 of 2
NIST Number
133725
Library
Main library
Total Peaks
48
m/z Top Peak
225
m/z 2nd Highest
104
m/z 3rd Highest
226
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2 of 2
NIST Number
324070
Library
Replicate library
Total Peaks
25
m/z Top Peak
225
m/z 2nd Highest
104
m/z 3rd Highest
226
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4.3 IR Spectra

4.3.1 FTIR Spectra

1 of 2
Technique
KBr WAFER
Source of Sample
Burdick & Jackson Laboatories, Inc., Muskegon, Michigan
Copyright
Copyright © 1980, 1981-2024 John Wiley & Sons, Inc. All Rights Reserved.
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2 of 2
Instrument Name
Bruker IFS 85
Technique
KBr-Pellet
Copyright
Copyright © 1989, 1990-2024 Wiley-VCH Verlag GmbH & Co. KGaA. All Rights Reserved.
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4.3.2 ATR-IR Spectra

Instrument Name
Bruker Tensor 27 FT-IR
Technique
ATR-Neat (DuraSamplIR II)
Source of Spectrum
Bio-Rad Laboratories, Inc.
Source of Sample
Alfa Aesar, Thermo Fisher Scientific
Catalog Number
L02877
Lot Number
10116536
Copyright
Copyright © 2018-2024 John Wiley & Sons, Inc. All Rights Reserved.
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4.4 Raman Spectra

1 of 2
Instrument Name
Bio-Rad FTS 175C with Raman accessory
Technique
FT-Raman
Source of Sample
Burdick & Jackson Laboatories, Inc., Muskegon, Michigan
Copyright
Copyright © 1980, 1981-2024 John Wiley & Sons, Inc. All Rights Reserved.
Thumbnail
Thumbnail
2 of 2
Instrument Name
Bruker MultiRAM Stand Alone FT-Raman Spectrometer
Technique
FT-Raman
Source of Spectrum
Bio-Rad Laboratories, Inc.
Source of Sample
Alfa Aesar, Thermo Fisher Scientific
Catalog Number
L02877
Lot Number
10116536
Copyright
Copyright © 2017-2024 John Wiley & Sons, Inc. All Rights Reserved.
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6 Chemical Vendors

7 Use and Manufacturing

7.1 General Manufacturing Information

EPA TSCA Commercial Activity Status
1,4-Benzenedicarboxylic acid, 1,4-diphenyl ester: INACTIVE

8 Safety and Hazards

8.1 Hazards Identification

8.1.1 Hazards Summary

An oxidizer that may cause fire on contact with combustible materials; An irritant; Targets the nerves and lungs; [Sigma-Aldrich MSDS] See Bis(2-ethylhexyl) terephthalate.

9 Literature

9.1 Consolidated References

9.2 Springer Nature References

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/
    1,4-Diphenyl 1,4-benzenedicarboxylate
    https://commonchemistry.cas.org/detail?cas_rn=1539-04-4
  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
    1,4-Benzenedicarboxylic acid, 1,4-diphenyl ester
    https://www.epa.gov/chemicals-under-tsca
    EPA TSCA Classification
    https://www.epa.gov/tsca-inventory
  5. EPA DSSTox
    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
    Diphenyl terephthalate
    https://haz-map.com/Agents/20638
  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
  11. SpectraBase
    1,4-Benzenedicarboxylic acid, diphenyl ester Benzene-1,4-dioic acid, diphenyl ester
    https://spectrabase.com/spectrum/2vnkdv6KmlQ
    TEREPHTHALIC ACID, DIPHENYL ESTER
    https://spectrabase.com/spectrum/Ev6rh4l8mRu
    Benzene-1,4-dioic acid, diphenyl ester
    https://spectrabase.com/spectrum/rKWeiE0wWG
  12. Springer Nature
  13. SpringerMaterials
  14. Wikidata
  15. PubChem
  16. 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/
  17. EPA Substance Registry Services
  18. MolGenie
    MolGenie Organic Chemistry Ontology
    https://github.com/MolGenie/ontology/
  19. PATENTSCOPE (WIPO)
CONTENTS