Sodium pentachlorophenolate

CAS 131-52-2  ·  C₆Cl₅NaO  ·  MW 288.3 g/mol

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3D model Sodium pentachlorophenolate, CAS 131-52-2, molecular formula C₆Cl₅NaO, molar mass 288.3 g/mol

Model views

  • Sodium pentachlorophenolate (CAS 131-52-2) – ball-and-stick 3D model, MolGod Viewer
    ball-and-stick 3D model
  • Sodium pentachlorophenolate (CAS 131-52-2) – skeletal 3D model, MolGod Viewer
    skeletal 3D model
  • Sodium pentachlorophenolate (CAS 131-52-2) – space-filling 3D model, MolGod Viewer
    space-filling 3D model
  • Sodium pentachlorophenolate (CAS 131-52-2) – 2D structure, MolGod Viewer
    2D structure

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About Sodium pentachlorophenolate

Sodium pentachlorophenolate is a chemical compound registered under number CAS 131-52-2, with the molecular formula C₆Cl₅NaO, and a molar mass of 288.3 g/mol.

The molecule contains 13 atoms connected by 13 chemical bonds. The full systematic IUPAC name of this compound is sodium 2,3,4,5,6-pentachlorophenolate. 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 = 23.1 Ų, 0 donors and 1 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 interactive 3D model and the viewer images are protected by copyright (© MolGod.org) — terms of use: molgod.org/copyright/.

Physicochemical properties
Molecular formulaC₆Cl₅NaO
Molar mass288.3 g/mol
IUPACsodium 2,3,4,5,6-pentachlorophenolate
SMILESC1(=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl)[O-].[Na+]
InChIKeyHCJLVWUMMKIQIM-UHFFFAOYSA-M
logP (XLogP3)—
PSA23.1 Ų
HBD / HBA0 / 1
PubChem CIDCID 23663539 ↗
GHS safety

Signal word: Danger

GHS06
GHS06
GHS07
GHS07
GHS08
GHS08
GHS09
GHS09

H351 — Suspected of causing cancer

H330 — Fatal if inhaled

H311 — Toxic in contact with skin

H301 — Toxic if swallowed

H335 — May cause respiratory irritation

H315 — Causes skin irritation

H319 — Causes serious eye irritation

H400 — Very toxic to aquatic life

H410 — Very toxic to aquatic life with long lasting effects

Scientific literature

Related literature

20 articles · 4 open access · Sources: PubMed, OpenAlex, Semantic Scholar

Filters:Export:📄 BibTeX📑 RIS📋 EndNote🔧 CSL-JSON

📈 Publication timeline (number of articles: 20)

1954: number of articles 119541955: number of articles 11959: number of articles 21960: number of articles 11973: number of articles 11975: number of articles 11977: number of articles 21979: number of articles 11982: number of articles 119821984: number of articles 11985: number of articles 11990: number of articles 12001: number of articles 12011: number of articles 12012: number of articles 12023: number of articles 12024: number of articles 22024

Bar height = number of articles in a given year. Hover over a bar to see details.

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

Synonyms
Sodium pentachlorophenate · 131-52-2 · Sodium pentachlorophenolate · Sodium pentachlorophenol · Weedbeads · Pkhfn · Sodium pentachlorophenoxide · Santobrite D · Dowicide G · Preventol PN · Witophen N · Mystox D · PCP Sodium salt · PCP-Sodium · Sodium PCP
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/23663539
  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)

MG-STL-131-52-2-ENGRAVED

Sodium pentachlorophenolate (CAS 131-52-2), C₆Cl₅NaO - 3D ball-and-stick molecular model, MolGod STL previewDownload image

MG-STL-131-52-2-NORMAL · 5,600 △ · 274 KB · SHA-256 14122850970297fa

Download 3D model

Model
Sodium pentachlorophenolate · 131-52-2
InChIKey
HCJLVWUMMKIQIM-UHFFFAOYSA-M
License
CC BY-SA 4.0 International (source rights undetermined — not yet granted)
Attribution
MolGod Scientific — Sodium pentachlorophenolate (CAS 131-52-2)
License & provenance record
Sodium pentachlorophenolate (CAS 131-52-2) →
MolGod molecule record
Sodium pentachlorophenolate →
Source data
PubChem CID 23663539 ↗
Model information
STL generated by MolGod · MolGod STL Exporter build 48804cd20b0d · generated 2026-10-14
SHA-256 (STL)
14122850970297fa3054a62bf2ea498b52395c9df663945378297554145a688c
MD5 (STL)
e22881ba74d63a81a8820d37b42ecd5a
Model identifier
MG-STL-131-52-2
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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