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Record Information
Version1.0
Creation Date2016-05-19 01:34:50 UTC
Update Date2016-11-09 01:09:17 UTC
Accession NumberCHEM004105
Identification
Common Namep-Nitroaniline
ClassSmall Molecule
DescriptionA nitroaniline carrying a nitro group at position 4.
Contaminant Sources
  • Clean Air Act Chemicals
  • HPV EPA Chemicals
  • OSHA Hazardous Chemicals
  • ToxCast & Tox21 Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
Synonyms
ValueSource
1-Amino-4-nitrobenzeneChEBI
4-NitranilineChEBI
4-NitrobenzeneamineChEBI
p-AminonitrobenzeneChEBI
p-NitranilineChEBI
p-NitroanilineChEBI
p-NitrophenylamineChEBI
4-Nitroaniline monohydrochlorideMeSH
4-Nitroaniline sulfate (2:1)MeSH
4-Nitroaniline, mercury (2+) salt (2:1)MeSH
Para-nitroanilineMeSH
ParanitronanilineMeSH
Chemical FormulaC6H6N2O2
Average Molecular Mass138.124 g/mol
Monoisotopic Mass138.043 g/mol
CAS Registry Number100-01-6
IUPAC Name4-nitroaniline
Traditional Namep-nitroaniline
SMILESNC1=CC=C(C=C1)N(=O)=O
InChI IdentifierInChI=1S/C6H6N2O2/c7-5-1-3-6(4-2-5)8(9)10/h1-4H,7H2
InChI KeyTYMLOMAKGOJONV-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
  • Aniline or substituted anilines
  • C-nitro compound
  • Organic nitro compound
  • Organic oxoazanium
  • Allyl-type 1,3-dipolar organic compound
  • Propargyl-type 1,3-dipolar organic compound
  • Organic 1,3-dipolar compound
  • Organic nitrogen compound
  • Organic zwitterion
  • Primary amine
  • Organonitrogen compound
  • Amine
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • 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 Solubility2.5 g/LALOGPS
logP1.5ALOGPS
logP1.08ChemAxon
logS-1.7ALOGPS
pKa (Strongest Basic)0.91ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area71.84 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity38.08 m³·mol⁻¹ChemAxon
Polarizability12.67 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted GC-MSPredicted GC-MS Spectrum - GC-MSsplash10-0fg9-9600000000-67da980c2573eaac2b92View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MSNot Available
LC-MS/MSLC-MS/MS Spectrum - 90V, Negativesplash10-0a4l-8900000000-ab3801b443a48d116114View in MoNA
LC-MS/MSLC-MS/MS Spectrum - 75V, Negativesplash10-0a4r-1900000000-812707abd2410fabd5e7View in MoNA
LC-MS/MSLC-MS/MS Spectrum - 15V, Negativesplash10-000i-0900000000-57dde6bd4a7b830da8a8View in MoNA
LC-MS/MSLC-MS/MS Spectrum - 30V, Negativesplash10-000i-0900000000-d788c8d500903d4705bbView in MoNA
LC-MS/MSLC-MS/MS Spectrum - 60V, Negativesplash10-052r-0900000000-80e677010ca7d44a4c95View in MoNA
LC-MS/MSLC-MS/MS Spectrum - 45V, Negativesplash10-000i-0900000000-0e32aaa51f686c747864View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0900000000-a351a4719af17755e52bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-01t9-0900000000-75fae9a2ec6d8fc75a95View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-03gi-2900000000-ab4f360612cb3f0a843bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0900000000-899e585e0781c2e0c67aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-0900000000-195e55ec83374b51a0b6View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-002r-3900000000-fc63116ec8a7609bfbb8View in MoNA
1D NMR1H NMR SpectrumNot Available
1D NMR13C NMR SpectrumNot Available
1D NMR1H NMR SpectrumNot Available
1D NMR13C NMR SpectrumNot Available
1D NMR13C NMR SpectrumNot Available
1D NMR1H NMR SpectrumNot Available
1D NMR13C NMR SpectrumNot Available
1D NMR1H NMR SpectrumNot Available
1D NMR1H NMR SpectrumNot Available
1D NMR13C NMR SpectrumNot Available
1D NMR1H NMR SpectrumNot Available
1D NMR13C NMR SpectrumNot Available
1D NMR13C NMR SpectrumNot Available
1D NMR1H NMR SpectrumNot Available
1D NMR13C NMR SpectrumNot Available
1D NMR1H NMR SpectrumNot Available
1D NMR1H NMR SpectrumNot Available
1D NMR13C NMR SpectrumNot Available
1D NMR13C NMR SpectrumNot Available
1D NMR1H NMR SpectrumNot Available
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 IDNot Available
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc ID4-NITROANILINE
METLIN IDNot Available
PDB IDNot Available
Wikipedia Link4-Nitroaniline
Chemspider ID13846959
ChEBI ID17064
PubChem Compound ID7475
Kegg Compound IDC02126
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. https://www.ncbi.nlm.nih.gov/pubmed/?term=23090935
2. https://www.ncbi.nlm.nih.gov/pubmed/?term=24116023