Record Information
Version1.0
Creation date2010-04-08 22:11:58 UTC
Update date2018-05-29 01:20:37 UTC
Primary IDFDB015635
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameChlorophenol red
DescriptionChlorophenol red belongs to the class of organic compounds known as benzofuranones. These are organic compounds containing a benzene ring fused to a furanone. Chlorophenol red is an extremely weak basic (essentially neutral) compound (based on its pKa).
CAS Number4430-20-0
Structure
Thumb
Synonyms
SynonymSource
3',3''-Dichlorophenol- sulfonphthaleinHMDB
3',3''-DichlorophenolsulfonphthaleinHMDB
3',3'-DichlorophenolsulfonaphthaleinHMDB
3,3'-DichlorophenolsulfonephthaleinHMDB
3,3-Bis(3-chloro-4-hydroxyphenyl)3H-2,1-benzoxathiole S,S-dioxideHMDB
4,4'-(3H-2,1-Benzoxathiol-3-ylidene)bis[2-chlorophenol], 9ciHMDB
Chlorophenol red indicatorHMDB
Chlorphenol redHMDB
ChlorphenolsulfonphthaleinHMDB
DichlorophenolsulfonephthaleinHMDB
Reduced 2,6-dichlorophenolindophenolHMDB
Chlorophenol redMeSH
4,4'-(3H-2,1-Benzoxathiol-3-ylidene)bis[2-chlorophenol], 9CIdb_source
Reduced 2,6-Dichlorophenolindophenolbiospider
Predicted Properties
PropertyValueSource
Water Solubility0.002 g/LALOGPS
logP4.05ALOGPS
logP5.32ChemAxon
logS-5.3ALOGPS
pKa (Strongest Acidic)7.6ChemAxon
pKa (Strongest Basic)-6.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area83.83 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity103.73 m³·mol⁻¹ChemAxon
Polarizability39.1 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC19H12Cl2O5S
IUPAC name3,3-bis(3-chloro-4-hydroxyphenyl)-3H-2,1λ⁶-benzoxathiole-1,1-dione
InChI IdentifierInChI=1S/C19H12Cl2O5S/c20-14-9-11(5-7-16(14)22)19(12-6-8-17(23)15(21)10-12)13-3-1-2-4-18(13)27(24,25)26-19/h1-10,22-23H
InChI KeyWWAABJGNHFGXSJ-UHFFFAOYSA-N
Isomeric SMILESOC1=C(Cl)C=C(C=C1)C1(OS(=O)(=O)C2=CC=CC=C12)C1=CC(Cl)=C(O)C=C1
Average Molecular Weight423.267
Monoisotopic Molecular Weight421.978249598
Classification
Description belongs to the class of organic compounds known as benzofuranones. These are organic compounds containing a benzene ring fused to a furanone.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassBenzofurans
Sub ClassBenzofuranones
Direct ParentBenzofuranones
Alternative Parents
Substituents
  • Benzofuranone
  • Phthalide
  • Benzoxathiole
  • 2-halophenol
  • 2-chlorophenol
  • 1-hydroxy-2-unsubstituted benzenoid
  • Chlorobenzene
  • Halobenzene
  • Phenol
  • Aryl chloride
  • Aryl halide
  • Monocyclic benzene moiety
  • Benzenoid
  • Organosulfonic acid ester
  • Organosulfonic acid or derivatives
  • Organic sulfonic acid or derivatives
  • Oxacycle
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organohalogen compound
  • Organochloride
  • Organooxygen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Biological location:

Source:

Role

Biological role:

Industrial application:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 53.92%; H 2.86%; Cl 16.75%; O 18.90%; S 7.58%DFC
Melting PointMp 261-262°DFC
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-1494300000-ebb14e53125f5d2cd442JSpectraViewer
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positivesplash10-014i-4009310000-098761853c02178713aaJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-0010900000-651aa37ef605713d2223JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-0231900000-1a6db8cbf0685e7a217eJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0f6x-3941000000-f59792ab4e0112506545JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-0002900000-d80d8e61b9c7699a088cJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00fr-0413900000-fe687c782d1e635377e8JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004l-2933100000-d08a557d24ab7802a80cJSpectraViewer
ChemSpider ID19293
ChEMBL IDNot Available
KEGG Compound IDC05720
Pubchem Compound ID20486
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB36699
CRC / DFC (Dictionary of Food Compounds) IDKFJ79-J:KFJ79-J
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDChlorophenol_red
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSshow
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference