1-Fluoro-2,4-dinitrobenzene (CHEM017091)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-22 03:55:30 UTC
Update Date2016-11-09 01:15:31 UTC
Accession NumberCHEM017091
Identification
Common Name1-Fluoro-2,4-dinitrobenzene
ClassSmall Molecule
DescriptionThe organofluorine compound that is benzene with a fluoro substituent at the 1-position and two nitro substituents in the 2- and 4-positions.
Contaminant Sources
  • ToxCast & Tox21 Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1,2,4-FluorodinitrobenzeneChEBI
2,4-Dinitro-1-fluorobenzeneChEBI
2,4-Dinitrobenzene fluorideChEBI
2,4-DinitrobenzenefluorideChEBI
2,4-DinitrofluorobenzeneChEBI
2,4-Dinitrophenyl fluorideChEBI
2,4-DNFBChEBI
DFBChEBI
DinitrofluorobenzeneChEBI
DNFBChEBI
FDNBChEBI
Fluoro-2,4-dinitrobenzeneChEBI
FluorodinitrobenzeneChEBI
1 Fluoro 2,4 dinitrobenzeneHMDB
1-Fluoro-2,4-dinitrobenzeneMeSH
Chemical FormulaC6H3FN2O4
Average Molecular Mass186.098 g/mol
Monoisotopic Mass186.008 g/mol
CAS Registry Number70-34-8
IUPAC Name1-fluoro-2,4-dinitrobenzene
Traditional Namedinitrofluorobenzene
SMILESFC1=C(C=C(C=C1)N(=O)=O)N(=O)=O
InChI IdentifierInChI=1S/C6H3FN2O4/c7-5-2-1-4(8(10)11)3-6(5)9(12)13/h1-3H
InChI KeyLOTKRQAVGJMPNV-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
  • Fluorobenzene
  • Halobenzene
  • Aryl fluoride
  • 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
  • Organofluoride
  • 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 Solubility0.024 g/LALOGPS
logP1.66ALOGPS
logP2ChemAxon
logS-3.9ALOGPS
pKa (Strongest Acidic)18.94ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area91.64 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity40.92 m³·mol⁻¹ChemAxon
Polarizability13.69 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-000i-5900000000-c1e02729d1a7ea17aeabSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0900000000-6f16fa7b1e1c9ed2f3c7Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03fr-0900000000-faa8eb67de715a129df2Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-01t9-0900000000-1fa93b38b8b2b2e71b46Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-0900000000-1a80b4e06b8f24bddfb5Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001i-0900000000-a571b19665b28860b076Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0059-1900000000-112a1646d63db9e07142Spectrum
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 IDNot Available
HMDB IDHMDB0245460
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDCPD-8983
METLIN IDNot Available
PDB IDNot Available
Wikipedia Link1-Fluoro-2,4-dinitrobenzene
Chemspider ID21106037
ChEBI ID53049
PubChem Compound ID6264
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. https://www.ncbi.nlm.nih.gov/pubmed/?term=10570824
2. https://www.ncbi.nlm.nih.gov/pubmed/?term=10868578
3. https://www.ncbi.nlm.nih.gov/pubmed/?term=10910205
4. https://www.ncbi.nlm.nih.gov/pubmed/?term=11733853
5. https://www.ncbi.nlm.nih.gov/pubmed/?term=11739495
6. https://www.ncbi.nlm.nih.gov/pubmed/?term=12093520
7. https://www.ncbi.nlm.nih.gov/pubmed/?term=14630357
8. https://www.ncbi.nlm.nih.gov/pubmed/?term=15307184
9. https://www.ncbi.nlm.nih.gov/pubmed/?term=15328335
10. https://www.ncbi.nlm.nih.gov/pubmed/?term=15696100
11. https://www.ncbi.nlm.nih.gov/pubmed/?term=15801672
12. https://www.ncbi.nlm.nih.gov/pubmed/?term=17517538
13. https://www.ncbi.nlm.nih.gov/pubmed/?term=17917283
14. https://www.ncbi.nlm.nih.gov/pubmed/?term=1854019
15. https://www.ncbi.nlm.nih.gov/pubmed/?term=18827366
16. https://www.ncbi.nlm.nih.gov/pubmed/?term=18965207
17. https://www.ncbi.nlm.nih.gov/pubmed/?term=2100626
18. https://www.ncbi.nlm.nih.gov/pubmed/?term=2176869
19. https://www.ncbi.nlm.nih.gov/pubmed/?term=23076500
20. https://www.ncbi.nlm.nih.gov/pubmed/?term=23190882
21. https://www.ncbi.nlm.nih.gov/pubmed/?term=23199096
22. https://www.ncbi.nlm.nih.gov/pubmed/?term=23286949
23. https://www.ncbi.nlm.nih.gov/pubmed/?term=23395695
24. https://www.ncbi.nlm.nih.gov/pubmed/?term=23474456
25. https://www.ncbi.nlm.nih.gov/pubmed/?term=23529340
26. https://www.ncbi.nlm.nih.gov/pubmed/?term=2420897
27. https://www.ncbi.nlm.nih.gov/pubmed/?term=24399719
28. https://www.ncbi.nlm.nih.gov/pubmed/?term=2807957
29. https://www.ncbi.nlm.nih.gov/pubmed/?term=3121792
30. https://www.ncbi.nlm.nih.gov/pubmed/?term=7900773
31. https://www.ncbi.nlm.nih.gov/pubmed/?term=7994925
32. https://www.ncbi.nlm.nih.gov/pubmed/?term=8248333
33. https://www.ncbi.nlm.nih.gov/pubmed/?term=8466279
34. https://www.ncbi.nlm.nih.gov/pubmed/?term=9326394
35. 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.