Isophthalonitrile

CAS 626-17-5  ·  C8H4N2  ·  MW 128.13 g/mol

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3D model Isophthalonitrile, CAS 626-17-5, molecular formula C8H4N2, molar mass 128.13 g/mol
About Isophthalonitrile

Isophthalonitrile is a chemical compound registered under number CAS 626-17-5, with the molecular formula C8H4N2, and a molar mass of 128.13 g/mol.

The molecule contains 14 atoms connected by 14 chemical bonds. The full systematic IUPAC name of this compound is benzene-1,3-dicarbonitrile. 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 = 0.8 (positive value, a lipophilic compound), polar surface area PSA = 47.6 Ų, 0 donors and 2 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 formulaC8H4N2
Masa molowa128.13 g/mol
IUPACbenzene-1,3-dicarbonitrile
SMILESC1=CC(=CC(=C1)C#N)C#N
InChIKeyLAQPNDIUHRHNCV-UHFFFAOYSA-N
logP (XLogP3)0.8
PSA47.6 Ų
HBD / HBA0 / 2
PubChem CIDCID 12276 ↗
GHS safety

Signal word: Warning

GHS07
GHS07
GHS08
GHS08

H302 — Działa szkodliwie po połknięciu

H373 — Może powodować uszkodzenie narządów poprzez długotrwałe lub powtarzane narażenie

Scientific literature

Related literature

20 articles · 8 open access · Sources: PubMed, OpenAlex, Semantic Scholar

Filtry:Eksport:📄 BibTeX📑 RIS📋 EndNote🔧 CSL-JSON

📈 Publication timeline (20 articles)

1917: 1 articles19171967: 1 articles1984: 1 articles1985: 1 articles1993: 2 articles1997: 1 articles19971999: 6 articles2000: 1 articles2012: 4 articles2024: 1 articles2024

Bar height = number of articles per year. Hover dla szczegółów.

Dane z PubMed (NIH NLM), OpenAlex (CC0), Semantic Scholar (AI2). AI Summary wygenerowane przez Semantic Scholar TLDR. Artykuły z ikoną wymagają płatnego dostępu.

Synonyms
Isophthalonitrile · 1,3-DICYANOBENZENE · 626-17-5 · 1,3-Benzenedicarbonitrile · Isophthalodinitrile · m-Dicyanobenzene · 3-Cyanobenzonitrile · m-Phthalodinitrile · 1,3-Benzodinitrile · m-Benzenedinitrile · Isoftalonitril · Isoftalodinitril · 1,3-Benzendikarbonitril · Nitril kyseliny isoftalove · Dinitrile of isophthalic acid
Data sources
Related molecules
📜 License & provenanceMolGod_License_1
Isophthalonitrile (CAS 626-17-5), C8H4N2 - 3D ball-and-stick molecular model, engraved element symbols (C H N), MolGod STL previewPobierz obraz

MG-STL-626-17-5-GRAVERED · 202,422 △ · 10 MB · SHA-256 7ab727c4550453c7

Download 3D model · C H N

Isophthalonitrile (CAS 626-17-5), C8H4N2 - 3D ball-and-stick molecular model, MolGod STL previewPobierz obraz

MG-STL-626-17-5-NORMAL · 5,824 △ · 284 KB · SHA-256 118814a1de5e2e39

Download 3D model

Model
Isophthalonitrile · 626-17-5
InChIKey
LAQPNDIUHRHNCV-UHFFFAOYSA-N
License
CC BY-SA 4.0 International
Attribution
MolGod Scientific — Isophthalonitrile (CAS 626-17-5)
License & provenance record
Isophthalonitrile (CAS 626-17-5) →
MolGod molecule record
Isophthalonitrile →
Source data
PubChem CID 12276 ↗
Model information
STL generated by MolGod · MolGod STL Exporter @ 8b6dfdd · generated 2026-09-25
SHA-256 (STL)
118814a1de5e2e390c2df86c1f3fdfbc7805ab73503b2f8dd38226a17b65c2b4
MD5 (STL)
6f3236cd7d557db96ffd4c0c4a0c6e39
Model identifier
MG-STL-626-17-5
Transformation
MolGod Scientific ball-and-stick mesh
Changes
Converted into a triangulated molecular mesh; atomic coordinates and connectivity unchanged.
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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