Record Information
Version1.0
Creation date2010-04-08 22:10:41 UTC
Update date2015-07-20 22:58:35 UTC
Primary IDFDB013386
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameNitrosyl chloride ((NO)Cl)
DescriptionBleaching agent for flour
CAS Number2696-92-6
Structure
Thumb
Synonyms
SynonymSource
Nitrogen chloride oxide (nocl)HMDB
Nitrogen oxide chloride (nocl)HMDB
Nitrogen oxychlorideHMDB
Nitrogen oxychloride (nocl)HMDB
Nitrosonium chlorideHMDB
Nitrosyl chlorideHMDB
NOCLHMDB
ONCLHMDB
Nitrosyl chloride ((no)CL)biospider
Nitrosyl chloride [UN1069] [Poison gas]biospider
Predicted Properties
PropertyValueSource
logP0.93ChemAxon
pKa (Strongest Basic)-5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area29.43 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity12.29 m³·mol⁻¹ChemAxon
Polarizability3.93 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaClNO
IUPAC namenitrooyl chloride
InChI IdentifierInChI=1S/ClNO/c1-2-3
InChI KeyVPCDQGACGWYTMC-UHFFFAOYSA-N
Isomeric SMILESClN=O
Average Molecular Weight65.459
Monoisotopic Molecular Weight64.966841334
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.
KingdomInorganic compounds
Super ClassHomogeneous non-metal compounds
ClassHalogen organides
Sub ClassHalogen oxides
Direct ParentHalogen oxides
Alternative ParentsNot Available
SubstituentsNot Available
Molecular FrameworkNot Available
External DescriptorsNot Available
Ontology
OntologyShould have ontology for this compound
Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionCl 54.16%; N 21.40%; O 24.44%DFC
Melting PointMp -61.5°DFC
Boiling PointBp -6.4°DFC
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
Densityd-12 1.42DFC
Refractive IndexNot Available
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-03di-9000000000-705c007c9d270f614401View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-9000000000-633c1089d3335867a0ceView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-9000000000-633c1089d3335867a0ceView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-014i-9000000000-633c1089d3335867a0ceView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-9000000000-a4326e9e735163e3e929View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03di-9000000000-a4326e9e735163e3e929View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-03di-9000000000-a4326e9e735163e3e929View in MoNA
ChemSpider ID16641
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID17601
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB34825
CRC / DFC (Dictionary of Food Compounds) IDHTX66-I:HTX66-I
EAFUS ID2672
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference