Hexamethylene diisocyanate (C8H12N2O2)

Hexamethylene Diisocyanate presents a C8 framework, basic nitrogen (formula C8H12N2O2, CAS 822-06-0). ChemicalHelper Reaction can propose ranked disconnections for Hexamethylene Diisocyanate from the SMILES O=C=NCCCCCCN=C=O.

Target: Hexamethylene diisocyanate
CAS: 822-06-0
Formula: C8H12N2O2
Approx. MW: 168.20
SMILES: O=C=NCCCCCCN=C=O
PubChem CID: 13192
Approx. carbons: C8

Hexamethylene diisocyanate structure

Properties

IUPAC name: 1,6-diisocyanatohexane
Common names: 1,6-Diisocyanatohexane; HEXAMETHYLENE DIISOCYANATE; 822-06-0; HMDI; 1,6-Hexamethylene diisocyanate; Hexane, 1,6-diisocyanato-; Hexane 1,6-diisocyanate; 1,6-Hexylene diisocyanate; Hexamethylene-1,6-diisocyanate; hexamethylenediisocyanate
Molecular weight: 168.19
Exact mass: 168.09
InChIKey: RRAMGCGOFNQTLD-UHFFFAOYSA-N
Melting point: -67 °F (NTP, 1992)
Boiling point: 491 °F at 760 mmHg (NTP, 1992)
Density: 1.0528 at 68 °F (NTP, 1992) - Denser than water; will sink

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Hexamethylene diisocyanate 1H / 13C NMR spectrum →

FAQ

What is the chemical formula of Hexamethylene diisocyanate?

Hexamethylene diisocyanate has molecular formula C8H12N2O2. Molecular weight about 168.20 g·mol⁻¹.

What is the CAS number of Hexamethylene diisocyanate?

The CAS Registry Number for Hexamethylene diisocyanate is 822-06-0.

Run AI retrosynthesis for Hexamethylene diisocyanate Target catalog AI tools overview

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Related targets

Similar compounds

1-Imino-1H-isoindol-3-amine 2-(cyclohexylamino)ethanol 2-Aminoethyldiisopropylamine 2-Diisopropylaminoethanol 4-(Diethylamino)butan-2-one 6-Chlorooxindole

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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.