2-Nitrobenzaldehyde (CHEM016503)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-22 03:34:56 UTC
Update Date2016-11-09 01:15:24 UTC
Accession NumberCHEM016503
Identification
Common Name2-Nitrobenzaldehyde
ClassSmall Molecule
DescriptionBenzaldehyde substituted at the ortho-position with a nitro group.
Contaminant Sources
  • STOFF IDENT Compounds
  • ToxCast & Tox21 Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
O-NitrobenzaldehydeChEBI
Ortho-nitrobenzaldehydeMeSH
Chemical FormulaC7H5NO3
Average Molecular Mass151.121 g/mol
Monoisotopic Mass151.027 g/mol
CAS Registry Number552-89-6
IUPAC Name2-nitrobenzaldehyde
Traditional Name2-nitrobenzaldehyde
SMILES[O-][N+](=O)C1=CC=CC=C1C=O
InChI IdentifierInChI=1S/C7H5NO3/c9-5-6-3-1-2-4-7(6)8(10)11/h1-5H
InChI KeyCMWKITSNTDAEDT-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as nitrobenzaldehydes. These are nitrobenzenes that carry an aldehyde group at any position of the benzene ring.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassNitrobenzenes
Direct ParentNitrobenzaldehydes
Alternative Parents
Substituents
  • Nitrobenzaldehyde
  • Benzaldehyde
  • Nitroaromatic compound
  • Benzoyl
  • Aryl-aldehyde
  • 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 oxide
  • Organooxygen compound
  • Organonitrogen compound
  • Aldehyde
  • Organopnictogen compound
  • Organic nitrogen compound
  • Organic oxygen compound
  • 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 Solubility0.72 g/LALOGPS
logP1.36ALOGPS
logP1.63ChemAxon
logS-2.3ALOGPS
pKa (Strongest Basic)-7.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area60.21 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity38.96 m³·mol⁻¹ChemAxon
Polarizability13.33 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-0900000000-d62334c6cef90253f6e8Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-002f-0900000000-ed8413fd51256eaca572Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-002f-2900000000-e7b39afa294382ad43e6Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0900000000-661f2f0240cd303f066dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0udi-0900000000-81e487885c6e472bd8b6Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0udl-1900000000-2c387414937586ff81f8Spectrum
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 IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia Link2-Nitrobenzaldehyde
Chemspider IDNot Available
ChEBI ID66927
PubChem Compound ID11101
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=1650428
2. https://www.ncbi.nlm.nih.gov/pubmed/?term=19334025
3. https://www.ncbi.nlm.nih.gov/pubmed/?term=19576690
4. https://www.ncbi.nlm.nih.gov/pubmed/?term=20024432
5. https://www.ncbi.nlm.nih.gov/pubmed/?term=20526512
6. https://www.ncbi.nlm.nih.gov/pubmed/?term=21222460
7. https://www.ncbi.nlm.nih.gov/pubmed/?term=21552590
8. https://www.ncbi.nlm.nih.gov/pubmed/?term=22019453
9. https://www.ncbi.nlm.nih.gov/pubmed/?term=22130085
10. https://www.ncbi.nlm.nih.gov/pubmed/?term=22613145