Isophthalic Acid

CAS 121-91-5  ·  C8H6O4  ·  MW 166.13 g/mol

Full record: Isophthalic Acid — Safety Data Sheet →

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3D model Isophthalic Acid, CAS 121-91-5, molecular formula C8H6O4, molar mass 166.13 g/mol

Model views

  • Isophthalic Acid (CAS 121-91-5) – ball-and-stick 3D model, MolGod Viewer
    ball-and-stick 3D model
  • Isophthalic Acid (CAS 121-91-5) – skeletal 3D model, MolGod Viewer
    skeletal 3D model
  • space-filling 3D model – rotation animation
  • Isophthalic Acid (CAS 121-91-5) – 2D structure, MolGod Viewer
    2D structure

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About Isophthalic Acid

Isophthalic Acid is a chemical compound registered under number CAS 121-91-5, with the molecular formula C8H6O4, and a molar mass of 166.13 g/mol.

The molecule contains 18 atoms connected by 18 chemical bonds. The full systematic IUPAC name of this compound is benzene-1,3-dicarboxylic acid. 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, the partition coefficient logP = 1.7 (positive value, a lipophilic compound), polar surface area PSA = 74.6 Ų, 2 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 interactive 3D model and the viewer images are protected by copyright (© MolGod.org) — terms of use: molgod.org/copyright/.

Physicochemical properties
Molecular formulaC8H6O4
Molar mass166.13 g/mol
IUPACbenzene-1,3-dicarboxylic acid
SMILESC1=CC(=CC(=C1)C(=O)O)C(=O)O
InChIKeyQQVIHTHCMHWDBS-UHFFFAOYSA-N
logP (XLogP3)1.7
PSA74.6 Ų
HBD / HBA2 / 4
PubChem CIDCID 8496 ↗
Scientific literature

Related literature

7 articles · 6 open access · Sources: PubMed, OpenAlex, Semantic Scholar

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

📈 Publication timeline (number of articles: 7)

2008: number of articles 220082011: number of articles 420112016: number of articles 12016

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
ISOPHTHALIC ACID · 121-91-5 · Benzene-1,3-dicarboxylic acid · 1,3-Benzenedicarboxylic acid · m-Phthalic acid · m-Benzenedicarboxylic acid · Acide isophtalique · Kyselina isoftalova · X35216H9FJ · NSC-15310 · DTXCID301485 · CHEBI:30802 · benzene-1,3-dicarboxylate;hydron · RefChem:7642 · 204-506-4
Data sources
Related molecules
📜 License & provenanceMolGod_License_1
COMPUTED — PubChem3D · 3D conformer computed by PubChem using OMEGA; not an experimental structure.
Model
Isophthalic Acid · 121-91-5
InChIKey
QQVIHTHCMHWDBS-UHFFFAOYSA-N
License
CC BY-SA 4.0 International
Attribution
MolGod Scientific — Isophthalic Acid (CAS 121-91-5)
License & provenance record
Isophthalic Acid (CAS 121-91-5) →
MolGod molecule record
Isophthalic Acid →
Source data
PubChem CID 8496 ↗
Model information
STL generated by MolGod · MolGod STL Exporter build 48804cd20b0d · generated 2026-10-14
SHA-256 (STL)
a6c433472c78f30a924915fd059790010cc794864326876f312e90833abbe30f
MD5 (STL)
1a06509b4480f6ed0ebe13eee08df9f5
MolGod Identification Number
MG_637-300-741-79
Transformation
MolGod Scientific ball-and-stick mesh
Changes
Converted into a triangulated molecular mesh; atomic coordinates and connectivity unchanged.
Wikimedia Commons
STL · PNG
Free printable molecule model
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This 3D model is also published on: Zenodo (DOI 10.5281/zenodo.23952396) · Wikimedia Commons
Included in datasets: Hugging Face · OSF project index
Source structure: PubChem (CID 8496)
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