1,3-Diisocyanatobenzene

CAS 123-61-5  ·  C8H4N2O2  ·  MW 160.13 g/mol

Loading molecule...
3D model 1,3-Diisocyanatobenzene, CAS 123-61-5, molecular formula C8H4N2O2, molar mass 160.13 g/mol
About 1,3-Diisocyanatobenzene

1,3-Diisocyanatobenzene is a chemical compound registered under number CAS 123-61-5, with the molecular formula C8H4N2O2, and a molar mass of 160.13 g/mol.

The molecule contains 16 atoms connected by 16 chemical bonds. The full systematic IUPAC name of this compound is 1,3-diisocyanatobenzene. 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 = 3.5 (positive value, a lipophilic compound), polar surface area PSA = 58.9 Ų, 0 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 formulaC8H4N2O2
Masa molowa160.13 g/mol
IUPAC1,3-diisocyanatobenzene
SMILESC1=CC(=CC(=C1)N=C=O)N=C=O
InChIKeyVGHSXKTVMPXHNG-UHFFFAOYSA-N
logP (XLogP3)3.5
PSA58.9 Ų
HBD / HBA0 / 4
PubChem CIDCID 31262 ↗
GHS safety

Signal word: Danger

GHS07
GHS07
GHS08
GHS08

H302 — Działa szkodliwie po połknięciu

H312 — Działa szkodliwie w kontakcie ze skórą

H315 — Działa drażniąco na skórę

H319 — Działa drażniąco na oczy

H332 — Działa szkodliwie w następstwie wdychania

H334 — Może powodować objawy alergii lub astmy lub trudności w oddychaniu w następstwie wdychania

H335 — Może powodować podrażnienie dróg oddechowych

Scientific literature

Related literature

15 articles · 3 open access · Sources: PubMed, OpenAlex, Semantic Scholar

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

📈 Publication timeline (15 articles)

1919: 1 articles19191920: 1 articles1929: 1 articles1977: 1 articles1980: 2 articles1985: 3 articles19851988: 1 articles2001: 1 articles2007: 1 articles2012: 1 articles2023: 1 articles2023

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
1,3-Phenylene diisocyanate · 123-61-5 · 1,3-Diisocyanatobenzene · Benzene, 1,3-diisocyanato- · m-Phenylene diisocyanate · Benzene 1,3-diisocyanate · Nacconate 400 · m-Phenylene isocyanate · Benzene, m-diisocyanato- · Benzene-1,3-diisocyanate · ISOCYANIC ACID, m-PHENYLENE ESTER · NSC 511721 · EINECS 204-637-7 · B44H9MFH1S · BRN 0776957
Data sources
Related molecules
—
📜 License & provenanceMolGod_License_1
Model
1,3-Diisocyanatobenzene · 123-61-5
InChIKey
VGHSXKTVMPXHNG-UHFFFAOYSA-N
License
CC BY 4.0 International (source rights undetermined — not yet granted)
Attribution
MolGod Scientific — 1,3-Diisocyanatobenzene (CAS 123-61-5)
License & provenance record
1,3-Diisocyanatobenzene (CAS 123-61-5) →
MolGod molecule record
1,3-Diisocyanatobenzene →
Source data
PubChem CID 31262 ↗
Model information
STL generated by MolGod · MolGod STL Exporter · generated 2026-09-25
SHA-256 (STL)
7b9c2a5cd9e59fffc3d2ff02642238babb73d72724fc4a3215d1380facf0fd92
MD5 (STL)
a683b8b4480808718be97170e1eb1502
Wikimedia Commons
not published yet
📄 Download 3D model (325 KB)

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