3,4-dichloro-N-(5-chloro-2-hydroxy-4-nitrophenyl)benzamide (CHEM044567)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-06-03 12:22:47 UTC
Update Date2016-11-09 01:23:09 UTC
Accession NumberCHEM044567
Identification
Common Name3,4-dichloro-N-(5-chloro-2-hydroxy-4-nitrophenyl)benzamide
ClassSmall Molecule
Description
Contaminant Sources
  • STOFF IDENT Compounds
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
ValueSource
3,4-Dichloro-N-(5-chloro-2-hydroxy-4-nitrophenyl)benzene-1-carboximidateGenerator
Chemical FormulaC13H7Cl3N2O4
Average Molecular Mass361.560 g/mol
Monoisotopic Mass359.947 g/mol
CAS Registry Number95709-83-4
IUPAC Name3,4-dichloro-N-(5-chloro-2-hydroxy-4-nitrophenyl)benzene-1-carboximidic acid
Traditional Name3,4-dichloro-N-(5-chloro-2-hydroxy-4-nitrophenyl)benzenecarboximidic acid
SMILESOC(=NC1=C(O)C=C(C(Cl)=C1)N(=O)=O)C1=CC(Cl)=C(Cl)C=C1
InChI IdentifierInChI=1S/C13H7Cl3N2O4/c14-7-2-1-6(3-8(7)15)13(20)17-10-4-9(16)11(18(21)22)5-12(10)19/h1-5,19H,(H,17,20)
InChI KeyNUFLFFYSKACCKN-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as benzanilides. These are aromatic compounds containing an anilide group in which the carboxamide group is substituted with a benzene ring. They have the general structure RNC(=O)R', where R,R'= benzene.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassAnilides
Direct ParentBenzanilides
Alternative Parents
Substituents
  • Benzanilide
  • Nitrophenol
  • 3-halobenzoic acid or derivatives
  • 4-halobenzoic acid or derivatives
  • Halobenzoic acid or derivatives
  • Nitrobenzene
  • Benzamide
  • Benzoic acid or derivatives
  • 4-halophenol
  • 4-chlorophenol
  • Nitroaromatic compound
  • Benzoyl
  • 1,2-dichlorobenzene
  • Phenol
  • Halobenzene
  • 1-hydroxy-2-unsubstituted benzenoid
  • Chlorobenzene
  • Aryl chloride
  • Aryl halide
  • C-nitro compound
  • Secondary carboxylic acid amide
  • Carboxamide group
  • Organic nitro compound
  • Organic 1,3-dipolar compound
  • Carboxylic acid derivative
  • Propargyl-type 1,3-dipolar organic compound
  • Allyl-type 1,3-dipolar organic compound
  • Organic oxoazanium
  • Organic zwitterion
  • Organopnictogen compound
  • Organic oxygen compound
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Organochloride
  • Organic oxide
  • Organohalogen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
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 Solubility0.0024 g/LALOGPS
logP4.45ALOGPS
logP5.89ChemAxon
logS-5.2ALOGPS
pKa (Strongest Acidic)3.58ChemAxon
pKa (Strongest Basic)-1.9ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area98.64 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity86.07 m³·mol⁻¹ChemAxon
Polarizability31.89 ųChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-0209000000-13432b5508e97e591023Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-0905000000-44397d4c640edd59892bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-059j-0900000000-a4f021fe99c532a7fd05Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4l-0009000000-5dafb8893245f26913c6Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4l-0209000000-668f30a94d5e8dd92760Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-0900000000-ac4fb291197caa3c5bfbSpectrum
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 LinkNot Available
Chemspider IDNot Available
ChEBI IDNot Available
PubChem Compound ID12097765
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available