Potassium hydrogen phthalate

CAS 877-24-7  ·  C₈H₅KO₄  ·  MW 204.22 g/mol

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3D model Potassium hydrogen phthalate, CAS 877-24-7, molecular formula C₈H₅KO₄, molar mass 204.22 g/mol
About Potassium hydrogen phthalate

Potassium hydrogen phthalate is a chemical compound registered under number CAS 877-24-7, with the molecular formula C₈H₅KO₄, and a molar mass of 204.22 g/mol.

The molecule contains 18 atoms connected by 18 chemical bonds. The full systematic IUPAC name of this compound is potassium 2-carboxybenzoate. The interactive 3D model above lets you view the spatial arrangement of the atoms — you can rotate it with the mouse, zoom with the scroll wheel, and switch between skeletal / Ball & Stick / Space Fill visualization modes.

In terms of physicochemical properties, polar surface area PSA = 77.4 Ų, 1 donors and 4 hydrogen bond acceptors. These parameters are key when assessing bioavailability and interaction with biomolecules.

Chemical data for this compound comes from PubChem (NIH NLM NCBI), one of the world's largest chemical databases. All information is updated automatically and enriched with GHS hazard statement translations compliant with the CLP Regulation (EC 1272/2008). The widget above may be used for educational, research and commercial purposes.

Physicochemical properties
Molecular formulaC₈H₅KO₄
Molar mass204.22 g/mol
IUPACpotassium 2-carboxybenzoate
SMILESC1=CC=C(C(=C1)C(=O)O)C(=O)[O-].[K+]
InChIKeyIWZKICVEHNUQTL-UHFFFAOYSA-M
logP (XLogP3)—
PSA77.4 Ų
HBD / HBA1 / 4
PubChem CIDCID 23676735 ↗
GHS safety

Signal word: Danger

GHS05
GHS05
Scientific literature

Related literature

20 articles · 11 open access · Sources: PubMed, OpenAlex, Semantic Scholar

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📈 Publication timeline (number of articles: 20)

1960: number of articles 119601989: number of articles 11997: number of articles 11999: number of articles 12002: number of articles 12006: number of articles 12007: number of articles 12010: number of articles 120102017: number of articles 22020: number of articles 22022: number of articles 12023: number of articles 32024: number of articles 12025: number of articles 22026: number of articles 12026

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Data from PubMed (NIH NLM), OpenAlex (CC0), Semantic Scholar (AI2). AI Summary generated by Semantic Scholar TLDR. Articles marked with require paid access.

Synonyms
Potassium hydrogen phthalate · 877-24-7 · Potassium biphthalate · Hydrogen potassium phthalate · Potassium acid phthalate · 1,2-Benzenedicarboxylic acid, monopotassium salt · GG9121M623 · RefChem:867719 · 212-889-4 · Monopotassium phthalate · Phthalic acid monopotassium salt · potassium;2-carboxybenzoate · Potassium phthalate monobasic · POTASSIUM 2-CARBOXYBENZOATE · MFCD00013070
Data sources
Related molecules
📜 License & provenancePREDICTED MODEL · NOT VERIFIEDMolGod_License_1
PREDICTED MODEL — NOT VERIFIED
computed by MolGod Scientific · experimental feature (beta) · may contain errors
ILLUSTRATIVE FRAGMENT ARRANGEMENT — relative positions are not structural data

No source 3-D conformer was available to MolGod for this substance. MolGod Scientific computed this geometry from the structural formula with RDKit 2026.03.6 (ETKDGv3 conformer generation, MMFF94 force-field optimisation; lowest-energy converged conformer of a fixed-seed set). It is not a measured structure, it does not come from PubChem, and it has not been compared with experimental data. It shows one possible conformation.

This substance consists of 2 separate components (for example ions). Each component was computed separately; they are arranged radially around a layout anchor for visualisation only (at least 3.0 Å apart). Their relative positions are not a crystal structure, coordination geometry, ionic contacts or any experimentally determined arrangement.

Methods and references
  1. RDKit: Open-source cheminformatics, version 2026.03.6. Zenodo. doi:10.5281/zenodo.22140358 (all versions: doi:10.5281/zenodo.591637)
  2. Riniker S, Landrum GA. Better Informed Distance Geometry: Using What We Know To Improve Conformation Generation. J. Chem. Inf. Model. 2015, 55, 2562-2574. doi:10.1021/acs.jcim.5b00654
  3. Wang S, Witek J, Landrum GA, Riniker S. Improving Conformer Generation for Small Rings and Macrocycles Based on Distance Geometry and Experimental Torsional-Angle Preferences. J. Chem. Inf. Model. 2020, 60, 2044-2058. doi:10.1021/acs.jcim.0c00025
  4. Halgren TA. Merck molecular force field. I. Basis, form, scope, parameterization, and performance of MMFF94. J. Comput. Chem. 1996, 17, 490-519. doi:10.1002/(SICI)1096-987X(199604)17:5/6<490::AID-JCC1>3.0.CO;2-P
  5. Tosco P, Stiefl N, Landrum G. Bringing the MMFF force field to the RDKit: implementation and validation. J. Cheminform. 2014, 6, 37. doi:10.1186/s13321-014-0037-3
  6. Heller SR, McNaught A, Pletnev I, Stein S, Tchekhovskoi D. InChI, the IUPAC International Chemical Identifier. J. Cheminform. 2015, 7, 23. doi:10.1186/s13321-015-0068-4
  7. Kim S, Chen J, Cheng T, et al. PubChem 2025 update. Nucleic Acids Res. 2025, 53, D1516-D1525. doi:10.1093/nar/gkae1059 Compound record: https://pubchem.ncbi.nlm.nih.gov/compound/23676735
  8. Bolton EE, Kim S, Bryant SH. PubChem3D: Conformer generation. J. Cheminform. 2011, 3, 4. doi:10.1186/1758-2946-3-4 (cited for contrast: no source 3-D conformer was available to MolGod for this record)
Potassium hydrogen phthalate (CAS 877-24-7), C₈H₅KO₄ - 3D ball-and-stick molecular model, engraved element symbols (C H K O), MolGod STL previewDownload image

MG-STL-877-24-7-ENGRAVED · 286,316 △ · 14 MB · SHA-256 2372227cdad9e7d5

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Potassium hydrogen phthalate (CAS 877-24-7), C₈H₅KO₄ - 3D ball-and-stick molecular model, MolGod STL previewDownload image

MG-STL-877-24-7-NORMAL · 7,872 △ · 384 KB · SHA-256 9d86a98cf1253bc7

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Model
Potassium hydrogen phthalate · 877-24-7
InChIKey
IWZKICVEHNUQTL-UHFFFAOYSA-M
License
CC BY-SA 4.0 International (source rights undetermined — not yet granted)
Attribution
MolGod Scientific — Potassium hydrogen phthalate (CAS 877-24-7)
License & provenance record
Potassium hydrogen phthalate (CAS 877-24-7) →
MolGod molecule record
Potassium hydrogen phthalate →
Source data
PubChem CID 23676735 ↗
Model information
STL generated by MolGod · MolGod STL Exporter build 48804cd20b0d · generated 2026-10-14
SHA-256 (STL)
9d86a98cf1253bc7ec06d058de8f476290ef2c64748a73b8c76e7e36051171dd
MD5 (STL)
09093e5bbc8ee1deb8bfcad64ebe454a
Model identifier
MG-STL-877-24-7
Transformation
MolGod Scientific ball-and-stick mesh
Changes
PREDICTED geometry computed by MolGod Scientific (RDKit), NOT verified; rendered as a triangulated mesh.
Wikimedia Commons
not published yet

This license applies to the MolGod-created STL mesh, not automatically to third-party source material.

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