Sodium biphthalate

CAS 827-27-0  ·  C₈H₅NaO₄  ·  MW 188.11 g/mol

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3D model Sodium biphthalate, CAS 827-27-0, molecular formula C₈H₅NaO₄, molar mass 188.11 g/mol
About Sodium biphthalate

Sodium biphthalate is a chemical compound registered under number CAS 827-27-0, with the molecular formula C₈H₅NaO₄, and a molar mass of 188.11 g/mol.

The molecule contains 18 atoms connected by 18 chemical bonds. The full systematic IUPAC name of this compound is sodium 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 formulaC₈H₅NaO₄
Molar mass188.11 g/mol
IUPACsodium 2-carboxybenzoate
SMILESC1=CC=C(C(=C1)C(=O)O)C(=O)[O-].[Na+]
InChIKeyIZUPJOYPPLEPGM-UHFFFAOYSA-M
logP (XLogP3)—
PSA77.4 Ų
HBD / HBA1 / 4
PubChem CIDCID 23668795 ↗
GHS safety

Signal word: Warning

GHS07
GHS07
Scientific literature

Brak articles naukowych dla CAS 827-27-0 w PubMed / OpenAlex / Semantic Scholar.

Synonyms
827-27-0 · Sodium hydrogen phthalate · sodium biphthalate · 1,2-Benzenedicarboxylic acid, monosodium salt · Phthalic acid, sodium salt · monosodium phthalate · EINECS 212-568-9 · 0341010SIJ · 1,2-Benzenedicarboxylic acid, sodium salt (1:1) · RefChem:887303 · DTXCID8048315 · 212-568-9 · 233-493-8 · sodium 2-carboxybenzoate · Phthalic Acid Disodium Salt
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/23668795
  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)
Sodium biphthalate (CAS 827-27-0), C₈H₅NaO₄ - 3D ball-and-stick molecular model, engraved element symbols (C H Na O), MolGod STL previewDownload image

MG-STL-827-27-0-ENGRAVED · 285,364 △ · 14 MB · SHA-256 d911dca6dadeb8e9

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Sodium biphthalate (CAS 827-27-0), C₈H₅NaO₄ - 3D ball-and-stick molecular model, MolGod STL previewDownload image

MG-STL-827-27-0-NORMAL · 7,872 △ · 384 KB · SHA-256 4da9686c52c250ae

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Model
Sodium biphthalate · 827-27-0
InChIKey
IZUPJOYPPLEPGM-UHFFFAOYSA-M
License
CC BY-SA 4.0 International (source rights undetermined — not yet granted)
Attribution
MolGod Scientific — Sodium biphthalate (CAS 827-27-0)
License & provenance record
Sodium biphthalate (CAS 827-27-0) →
MolGod molecule record
Sodium biphthalate →
Source data
PubChem CID 23668795 ↗
Model information
STL generated by MolGod · MolGod STL Exporter build 48804cd20b0d · generated 2026-10-14
SHA-256 (STL)
4da9686c52c250aea50fc1b33bb3877609101df443c11fd0ecd3eb08c940b00d
MD5 (STL)
66d999ace9df40bca1b69ea8f0913ec2
Model identifier
MG-STL-827-27-0
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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