Isophthalonitrile (C8H4N2)

Isophthalonitrile presents a C8 framework, aromatic rings, basic nitrogen (formula C8H4N2, CAS 626-17-5). ChemicalHelper Reaction can propose ranked disconnections for Isophthalonitrile from the SMILES N#Cc1cccc(C#N)c1.

Target: Isophthalonitrile
CAS: 626-17-5
Formula: C8H4N2
Approx. MW: 128.13
SMILES: N#Cc1cccc(C#N)c1
PubChem CID: 12276
Approx. carbons: C8

Isophthalonitrile structure

Properties

IUPAC name: benzene-1,3-dicarbonitrile
Common names: Isophthalonitrile; 1,3-DICYANOBENZENE; 626-17-5; 1,3-Benzenedicarbonitrile; Isophthalodinitrile; m-Dicyanobenzene; 3-Cyanobenzonitrile; m-Phthalodinitrile; 1,3-Benzodinitrile; m-Benzenedinitrile
Molecular weight: 128.13
Exact mass: 128.04
InChIKey: LAQPNDIUHRHNCV-UHFFFAOYSA-N
Melting point: 324 °F (Sublimes) (NIOSH, 2024)
Boiling point: Sublimes (NIOSH, 2024)
Density: 4.42 (NIOSH, 2024) - Denser than water; will sink

View on PubChem

Isophthalonitrile 1H / 13C NMR spectrum →

FAQ

What is the chemical formula of Isophthalonitrile?

Isophthalonitrile has molecular formula C8H4N2. Molecular weight about 128.13 g·mol⁻¹.

What is the CAS number of Isophthalonitrile?

The CAS Registry Number for Isophthalonitrile is 626-17-5.

Run AI retrosynthesis for Isophthalonitrile Target catalog AI tools overview

Open the planner with Isophthalonitrile preloaded, then keep routes that match CAS 626-17-5.

Related targets

Similar compounds

Terephthalonitrile (Pentafluorophenyl)acetonitrile 1-(4-Fluorophenyl)ethylamine 1-Phenylethanamine 2-(2-Chlorophenyl)ethylamine 2-(Piperazin-1-yl)pyrimidine

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References & tools

ChemicalHelper Reaction — AI retrosynthesis with optional library evidence.
PubChem — compound identifiers and structure depictions (NIH/NCBI).
Related: AiZynthFinder / synthesis planning literature for computer-aided retrosynthesis.