2-amino-5-chlorophenol (CHEM044409)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-06-03 12:12:29 UTC
Update Date2016-11-09 01:23:07 UTC
Accession NumberCHEM044409
Identification
Common Name2-amino-5-chlorophenol
ClassSmall Molecule
DescriptionPhenol carrying amino and chloro substituents at positions 2 and 5 respectively. It is part of the degradation pathway of 4-chloronitrobenzene, CHEBI:34399.
Contaminant Sources
  • STOFF IDENT Compounds
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
2-Hydroxy-4-chloroanilineChEBI
4-Chloro-2-hydroxyanilineChEBI
5-Chloro-2-aminophenolChEBI
5-Chloro-O-aminophenolChEBI
Chemical FormulaC6H6ClNO
Average Molecular Mass143.570 g/mol
Monoisotopic Mass143.014 g/mol
CAS Registry Number28443-50-7
IUPAC Name2-amino-5-chlorophenol
Traditional Name2-amino-5-chlorophenol
SMILESNC1=C(O)C=C(Cl)C=C1
InChI IdentifierInChI=1S/C6H6ClNO/c7-4-1-2-5(8)6(9)3-4/h1-3,9H,8H2
InChI KeyFZCQMIRJCGWWCL-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as m-chlorophenols. These are chlorophenols carrying a iodine at the C3 position of the benzene ring.
KingdomOrganic compounds
Super ClassBenzenoids
ClassPhenols
Sub ClassHalophenols
Direct ParentM-chlorophenols
Alternative Parents
Substituents
  • Aminophenol
  • O-aminophenol
  • Aniline or substituted anilines
  • 3-chlorophenol
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Chlorobenzene
  • Halobenzene
  • Aryl chloride
  • Aryl halide
  • Monocyclic benzene moiety
  • Amine
  • Organochloride
  • Organohalogen compound
  • Organonitrogen compound
  • Organooxygen compound
  • Primary amine
  • Hydrocarbon derivative
  • Organopnictogen compound
  • Organic oxygen compound
  • Organic nitrogen 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 Solubility12.8 g/LALOGPS
logP1.53ALOGPS
logP1.44ChemAxon
logS-1ALOGPS
pKa (Strongest Acidic)9.54ChemAxon
pKa (Strongest Basic)3.57ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area46.25 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity37.54 m³·mol⁻¹ChemAxon
Polarizability13.4 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 (TMS_1_2) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-0900000000-c12e859749e20b000a42Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-0900000000-c356e05d3d931a46c323Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0udj-9100000000-be8a259cb52ef024fee2Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-0900000000-2dd4027c506591ebdbbdSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0006-0900000000-ab7b782fe09f57d097a5Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-7900000000-0304c9bd9a9d6f505e0aSpectrum
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 IDCPD-9158
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider IDNot Available
ChEBI ID75051
PubChem Compound ID91591
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=10103229
2. https://www.ncbi.nlm.nih.gov/pubmed/?term=10558918
3. https://www.ncbi.nlm.nih.gov/pubmed/?term=1235058
4. https://www.ncbi.nlm.nih.gov/pubmed/?term=1494891
5. https://www.ncbi.nlm.nih.gov/pubmed/?term=15580337
6. https://www.ncbi.nlm.nih.gov/pubmed/?term=1602626
7. https://www.ncbi.nlm.nih.gov/pubmed/?term=1635272
8. https://www.ncbi.nlm.nih.gov/pubmed/?term=16583229
9. https://www.ncbi.nlm.nih.gov/pubmed/?term=16642329
10. https://www.ncbi.nlm.nih.gov/pubmed/?term=1770617
11. https://www.ncbi.nlm.nih.gov/pubmed/?term=2043051
12. https://www.ncbi.nlm.nih.gov/pubmed/?term=20650255
13. https://www.ncbi.nlm.nih.gov/pubmed/?term=7905396
14. https://www.ncbi.nlm.nih.gov/pubmed/?term=8013283
15. https://www.ncbi.nlm.nih.gov/pubmed/?term=8458905
16. https://www.ncbi.nlm.nih.gov/pubmed/?term=8644109