Showing Compound Nitrosyl chloride ((NO)Cl) (FDB013386)

Record Information

Version

1.0

Creation date

2010-04-08 22:10:41 UTC

Update date

2015-07-20 22:58:35 UTC

Primary ID

FDB013386

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Nitrosyl chloride ((NO)Cl)

Description

Nitrosyl chloride ((NO)Cl) belongs to the class of inorganic compounds known as halogen oxides. These are inorganic compounds containing an oxygen atom of an oxidation state of -2, in which the heaviest atom bonded to the oxygen is a halogen. Based on a literature review very few articles have been published on Nitrosyl chloride ((NO)Cl).

CAS Number

2696-92-6

Structure

MOL SDF PDB SMILES InChI

Synonyms

Synonym	Source
Nitrogen chloride oxide (nocl)	HMDB
Nitrogen oxide chloride (nocl)	HMDB
Nitrogen oxychloride	HMDB
Nitrogen oxychloride (nocl)	HMDB
Nitrosonium chloride	HMDB
Nitrosyl chloride	HMDB
NOCL	HMDB, MeSH
ONCL	HMDB
Nitrosyl chloride ((no)CL)	biospider
Nitrosyl chloride [UN1069] [Poison gas]	biospider

Predicted Properties

Property	Value	Source
logP	0.93	ChemAxon
pKa (Strongest Basic)	-5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	29.43 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	12.29 m³·mol⁻¹	ChemAxon
Polarizability	3.93 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Chemical Formula

ClNO

IUPAC name

nitrooyl chloride

InChI Identifier

InChI=1S/ClNO/c1-2-3

InChI Key

VPCDQGACGWYTMC-UHFFFAOYSA-N

Isomeric SMILES

ClN=O

Average Molecular Weight

65.459

Monoisotopic Molecular Weight

64.966841334

Classification

Description

Belongs to the class of inorganic compounds known as halogen oxides. These are inorganic compounds containing an oxygen atom of an oxidation state of -2, in which the heaviest atom bonded to the oxygen is a halogen.

Kingdom

Inorganic compounds

Super Class

Homogeneous non-metal compounds

Class

Halogen organides

Sub Class

Halogen oxides

Direct Parent

Halogen oxides

Alternative Parents

Inorganic oxides

Substituents

Halogen oxide
Inorganic oxide

Molecular Framework

Not Available

External Descriptors

Not Available

Ontology

Disposition

Source:

Food

Role

Biological role:

Nutrient

Physico-Chemical Properties - Experimental

Property	Value	Reference
Physical state	Not Available
Physical Description	Not Available
Mass Composition	Cl 54.16%; N 21.40%; O 24.44%	DFC
Melting Point	Mp -61.5°	DFC
Boiling Point	Bp -6.4°	DFC
Experimental Water Solubility	Not Available
Experimental logP	Not Available
Experimental pKa	Not Available
Isoelectric point	Not Available
Charge	Not Available
Optical Rotation	Not Available
Spectroscopic UV Data	Not Available
Density	d-12 1.42	DFC
Refractive Index	Not Available

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
Predicted GC-MS	Nitrosyl chloride ((NO)Cl), non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-03di-9000000000-705c007c9d270f614401	Spectrum
Predicted GC-MS	Nitrosyl chloride ((NO)Cl), non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum

MS/MS

Type	Description	Splash Key	View
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-014i-9000000000-633c1089d3335867a0ce	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-014i-9000000000-633c1089d3335867a0ce	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-014i-9000000000-633c1089d3335867a0ce	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-9000000000-a4326e9e735163e3e929	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03di-9000000000-a4326e9e735163e3e929	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-03di-9000000000-a4326e9e735163e3e929	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-014i-9000000000-89bdf92e0c0a30f674ce	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-014i-9000000000-89bdf92e0c0a30f674ce	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-014i-9000000000-89bdf92e0c0a30f674ce	2021-09-23	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

16641

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

17601

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB34825

CRC / DFC (Dictionary of Food Compounds) ID

HTX66-I:HTX66-I

EAFUS ID

2672

Dr. Duke ID

Not Available

BIGG ID

Not Available

KNApSAcK ID

Not Available

HET ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

Flavornet ID

Not Available

GoodScent ID

Not Available

SuperScent ID

Not Available

Wikipedia ID

Not Available

Phenol-Explorer Metabolite ID

Not Available

Duplicate IDS

Not Available

Old DFC IDS

Not Available

Associated Foods

Food	Content Range	Average	Reference
Food			Reference

Biological Effects and Interactions

Health Effects / Bioactivities

Not Available

Enzymes

Not Available

Pathways

Not Available

Metabolism

Not Available

Biosynthesis

Not Available

Organoleptic Properties

Flavours

Not Available

Files

MSDS

Not Available

References

Synthesis Reference

Not Available

General Reference

Not Available

Content Reference

Showing Compound Nitrosyl chloride ((NO)Cl) (FDB013386)

Structure for FDB013386 (Nitrosyl chloride ((NO)Cl))