Chemical substance record

Nitryl chloride

13444-90-1ClNO₂81.458 g/mol

Organic/Inorganic Small MoleculeChEBI source record

A nitro compound in which the nitrogen of the nitro group is bonded to a chlorine. It is used as a nitrating and chlorinating agent in organic synthesis. — ChEBI

Safety references

Safety documents & references

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Identity & molecular properties

Source-linked values

CAS number	13444-90-1	ChEBI ↗
Molecular formula	ClNO₂	ChEBI ↗
Molar mass	81.458 g/mol	ChEBI ↗
Monoisotopic mass	80.96176 Da	ChEBI ↗
Formal charge	0	ChEBI ↗
ChEBI identifier	CHEBI:142774	ChEBI ↗

Names & structural identifiers

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Source preferred name

nitryl chloride

IUPAC name

chloro(oxo)azane oxide

InChIKey

HVZWVEKIQMJYIK-UHFFFAOYSA-N

SMILES

O=[N+]([O-])Cl

InChI

InChI=1S/ClNO2/c1-2(3)4

Names & synonyms

chloro(oxo)azane oxide

Names are supplied by ChEBI. Trade names and related synonyms may describe a broader product context.

Classification & relationships

ChEBI ontology

chlorine molecular entityChEBI parent class · 23117 ↗nitro compoundChEBI parent class · 35715 ↗

Roles recorded in ChEBI

reagentoxidising agentapoptosis inducer

Database role annotations describe reported biological or chemical roles; they are not product approvals or recommendations for use.

Mass ↔ amount of substance

Calculated from sourced mass

Amount

Input unit

Equivalent amount

0.0122763 mol

Uses 81.458 g/mol from ChEBI. Assumes the substance described by this record; no purity or concentration correction is applied.

Elemental composition

Theoretical mass fractions

Cl

Chlorine · 1 atom

43.52%

O

Oxygen · 2 atoms

39.28%

N

Nitrogen · 1 atom

17.20%

Calculated theoretical mass fractions from the reported formula and PubChem periodic-table atomic masses. These are not assay or purity results.

Research & patent references

Selected source associations

8-Nitroxanthine, an adduct derived from 2'-deoxyguanosine or DNA reaction with nitryl chloride. ↗Chemical research in toxicology · 2001 May · PMID 11368552

An alternative signaling pathway based on nitryl chloride during intercellular induction of apoptosis. ↗In vitro & molecular toxicology · 2001 Summer · PMID 11690564

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Sources & record history

Checked 27 Sep 2026

Identity, formula, mass, synonyms & ontologyEMBL-EBI ChEBI · CHEBI:142774

Release 255, 9 September 2026. ChEBI three-star (manually annotated) source entry. View original record ↗ · CC BY 4.0

PubCAS formats source data, connects references and computes explicitly labelled conversions. CAS cross-references are supplied by ChEBI; they do not constitute CAS verification or endorsement.

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