2,4-Dinitrochlorobenzene (CHEM015642)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-19 04:55:57 UTC
Update Date2016-11-09 01:15:15 UTC
Accession NumberCHEM015642
Identification
Common Name2,4-Dinitrochlorobenzene
ClassSmall Molecule
DescriptionA C-nitro compound that is chlorobenzene carrying a nitro substituent at each of the 2- and 4-positions.
Contaminant Sources
  • FooDB Chemicals
  • HPV EPA Chemicals
  • OSHA Hazardous Chemicals
  • STOFF IDENT Compounds
  • Suspected Compounds
  • ToxCast & Tox21 Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1,3-Dinitro-4-chlorobenzeneChEBI
1-Chloro-2,4-dinitrobenzolChEBI
2,4-Dinitro-1-chlorobenzeneChEBI
2,4-DinitrochlorobenzeneChEBI
2,4-Dinitrophenyl chlorideChEBI
4-Chloro-1,3-dinitrobenzeneChEBI
6-Chloro-1,3-dinitrobenzeneChEBI
CDNBChEBI
ChlorodinitrobenzeneChEBI
CLDNBChEBI
DinitrochlorobenzeneChEBI
DNCBChEBI
DNPCLChEBI
1 Chloro 2,4 dinitrobenzeneHMDB
1-Chloro-2,4-dinitrobenzeneKEGG
Chemical FormulaC6H3ClN2O4
Average Molecular Mass202.552 g/mol
Monoisotopic Mass201.978 g/mol
CAS Registry Number97-00-7
IUPAC Name1-chloro-2,4-dinitrobenzene
Traditional NameCdnb
SMILESClC1=C(C=C(C=C1)N(=O)=O)N(=O)=O
InChI IdentifierInChI=1S/C6H3ClN2O4/c7-5-2-1-4(8(10)11)3-6(5)9(12)13/h1-3H
InChI KeyVYZAHLCBVHPDDF-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as nitrobenzenes. Nitrobenzenes are compounds containing a nitrobenzene moiety, which consists of a benzene ring with a carbon bearing a nitro group.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassNitrobenzenes
Direct ParentNitrobenzenes
Alternative Parents
Substituents
  • Nitrobenzene
  • Nitroaromatic compound
  • Chlorobenzene
  • Halobenzene
  • Aryl chloride
  • Aryl halide
  • C-nitro compound
  • Organic nitro compound
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Allyl-type 1,3-dipolar organic compound
  • Organic oxoazanium
  • Organic nitrogen compound
  • Organochloride
  • Organohalogen compound
  • Organonitrogen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Organic oxygen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.037 g/LALOGPS
logP2.29ALOGPS
logP2.46ChemAxon
logS-3.7ALOGPS
pKa (Strongest Acidic)19.94ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area91.64 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity45.51 m³·mol⁻¹ChemAxon
Polarizability15.73 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0w59-9530000000-7ea2caea63400fe591c1Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0uk9-8790000000-32f6280952e44abd2d1cSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
LC-MS/MSLC-MS/MS Spectrum - APCI-ITFT , negativesplash10-00di-0900000000-85303c0c3a1f120d7a74Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-0090000000-c573b491328121e4cf78Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004j-0900000000-1c001a7036c618057ee9Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-002b-0900000000-43bebc40ccd73ff3c89aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0290000000-d1014832aa18469c9675Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0udi-0190000000-b66c9114d7746ef2f38aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0fbc-1910000000-a88b7ac767e570299431Spectrum
MSMass Spectrum (Electron Ionization)splash10-0gz9-9420000000-4d294e9fc091f8cae0d6Spectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDDB11831
HMDB IDHMDB0243844
FooDB IDFDB030243
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia Link2,4-Dinitrochlorobenzene
Chemspider ID13868426
ChEBI ID34718
PubChem Compound ID6
Kegg Compound IDC14397
YMDB IDNot Available
ECMDB IDECMDB04035
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. https://www.ncbi.nlm.nih.gov/pubmed/?term=1155304
2. https://www.ncbi.nlm.nih.gov/pubmed/?term=12176098
3. https://www.ncbi.nlm.nih.gov/pubmed/?term=1447476
4. https://www.ncbi.nlm.nih.gov/pubmed/?term=15009707
5. https://www.ncbi.nlm.nih.gov/pubmed/?term=15588915
6. https://www.ncbi.nlm.nih.gov/pubmed/?term=1640019
7. https://www.ncbi.nlm.nih.gov/pubmed/?term=18316151
8. https://www.ncbi.nlm.nih.gov/pubmed/?term=18775882
9. https://www.ncbi.nlm.nih.gov/pubmed/?term=19171927
10. https://www.ncbi.nlm.nih.gov/pubmed/?term=1982449
11. https://www.ncbi.nlm.nih.gov/pubmed/?term=25515858
12. https://www.ncbi.nlm.nih.gov/pubmed/?term=29079364
13. https://www.ncbi.nlm.nih.gov/pubmed/?term=3180787
14. https://www.ncbi.nlm.nih.gov/pubmed/?term=6446435
15. https://www.ncbi.nlm.nih.gov/pubmed/?term=7059096
16. https://www.ncbi.nlm.nih.gov/pubmed/?term=7179722
17. https://www.ncbi.nlm.nih.gov/pubmed/?term=7994925
18. Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26.