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1,4-Benzenedicarboxylic acid, 1-methyl ester, potassium salt (1:1)

PubChem CID
23683753
Structure
1,4-Benzenedicarboxylic acid, 1-methyl ester, potassium salt (1:1)_small.png
1,4-Benzenedicarboxylic acid, 1-methyl ester, potassium salt (1:1)_3D_Structure.png
Molecular Formula
Synonyms
  • 42967-55-5
  • Potassium monomethyl terephthalate
  • Terephthalic Acid Monomethyl Ester Potassium Salt
  • potassium 4-(methoxycarbonyl)benzoate
  • potassium;4-methoxycarbonylbenzoate
Molecular Weight
218.25 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Dates
  • Create:
    2008-02-05
  • Modify:
    2025-01-11

1 Structures

1.1 2D Structure

Chemical Structure Depiction
1,4-Benzenedicarboxylic acid, 1-methyl ester, potassium salt (1:1).png

1.2 3D Conformer

3D Conformer of Parent

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

potassium;4-methoxycarbonylbenzoate
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)

2.1.2 InChI

InChI=1S/C9H8O4.K/c1-13-9(12)7-4-2-6(3-5-7)8(10)11;/h2-5H,1H3,(H,10,11);/q;+1/p-1
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

2.1.3 InChIKey

DWNDFZTVSFSFTB-UHFFFAOYSA-M
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

2.1.4 SMILES

COC(=O)C1=CC=C(C=C1)C(=O)[O-].[K+]
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C9H7KO4
Computed by PubChem 2.2 (PubChem release 2021.10.14)

2.3 Other Identifiers

2.3.1 CAS

42967-55-5

2.3.2 European Community (EC) Number

2.3.3 DSSTox Substance ID

2.3.4 Nikkaji Number

2.3.5 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
218.25 g/mol
Reference
Computed by PubChem 2.2 (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
3
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Exact Mass
Property Value
217.99814019 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
217.99814019 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
66.4 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Heavy Atom Count
Property Value
14
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
209
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
2
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2021.10.14)

5 Chemical Vendors

6 Use and Manufacturing

6.1 General Manufacturing Information

EPA TSCA Commercial Activity Status
1,4-Benzenedicarboxylic acid, 1-methyl ester, potassium salt (1:1): INACTIVE

7 Safety and Hazards

7.1 Hazards Identification

7.1.1 GHS Classification

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]

Precautionary Statement Codes

P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, and P362+P364

(The corresponding statement to each P-code can be found at the GHS Classification page.)

ECHA C&L Notifications Summary
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

7.1.2 Hazard Classes and Categories

Skin Irrit. 2 (100%)

Eye Irrit. 2 (100%)

8 Literature

8.1 Consolidated References

8.2 Springer Nature References

9 Patents

9.1 Depositor-Supplied Patent Identifiers

9.2 WIPO PATENTSCOPE

9.3 Chemical Co-Occurrences in Patents

9.4 Chemical-Disease Co-Occurrences in Patents

9.5 Chemical-Gene Co-Occurrences in Patents

10 Classification

10.1 ChemIDplus

10.2 UN GHS Classification

10.3 NORMAN Suspect List Exchange Classification

10.4 EPA DSSTox Classification

10.5 EPA TSCA and CDR Classification

10.6 EPA Substance Registry Services Tree

10.7 MolGenie Organic Chemistry Ontology

11 Information Sources

  1. ChemIDplus
    1,4-Benzenedicarboxylic acid, 1-methyl ester, potassium salt (1:1)
    https://pubchem.ncbi.nlm.nih.gov/substance/?source=chemidplus&sourceid=0042967555
    ChemIDplus Chemical Information Classification
    https://pubchem.ncbi.nlm.nih.gov/source/ChemIDplus
  2. EPA Chemicals under the TSCA
    1,4-Benzenedicarboxylic acid, 1-methyl ester, potassium salt (1:1)
    https://www.epa.gov/chemicals-under-tsca
    EPA TSCA Classification
    https://www.epa.gov/tsca-inventory
  3. EPA DSSTox
    Potassium 4-(methoxycarbonyl)benzoate
    https://comptox.epa.gov/dashboard/DTXSID00962811
    CompTox Chemicals Dashboard Chemical Lists
    https://comptox.epa.gov/dashboard/chemical-lists/
  4. 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
  5. Japan Chemical Substance Dictionary (Nikkaji)
  6. Springer Nature
  7. Wikidata
    Potassium 4-(methoxycarbonyl)benzoate
    https://www.wikidata.org/wiki/Q82944579
  8. PubChem
  9. GHS Classification (UNECE)
  10. 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/
  11. EPA Substance Registry Services
  12. MolGenie
    MolGenie Organic Chemistry Ontology
    https://github.com/MolGenie/ontology/
  13. PATENTSCOPE (WIPO)
CONTENTS