Pyraflufen-ethyl (free acid; E1) (CHEM042722)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-06-03 10:07:47 UTC
Update Date2016-11-09 01:22:47 UTC
Accession NumberCHEM042722
Identification
Common NamePyraflufen-ethyl (free acid; E1)
ClassSmall Molecule
DescriptionA monocarboxylic acid that is 2-chloro-4-fluorophenylacetic acid in which the phenyl group is substituted at position 5 by a 4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl group. A protoporphyrinogen oxidase inhibitor, it is used (usually as the corresponding ethyl ester proherbicide, pyraflufen-ethyl) for the control of broad-leaved weeds and grasses in a variety of crops.
Contaminant Sources
  • STOFF IDENT Compounds
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
2-[2-Chloro-5-[4-chloro-5-(difluoromethoxy)-1-methyl-1H-pyrazol-3-yl]-4-fluorophenoxy]acetic acidChEBI
[2-Chloro-5-(4-chloro-5-difluoromethoxy-1-methylpyrazol-3-yl)-4-fluorophenoxy]acetic acidChEBI
PyraflufeneChEBI
2-[2-Chloro-5-[4-chloro-5-(difluoromethoxy)-1-methyl-1H-pyrazol-3-yl]-4-fluorophenoxy]acetateGenerator
[2-Chloro-5-(4-chloro-5-difluoromethoxy-1-methylpyrazol-3-yl)-4-fluorophenoxy]acetateGenerator
2-{2-chloro-5-[4-chloro-5-(difluoromethoxy)-1-methyl-1H-pyrazol-3-yl]-4-fluorophenoxy}acetateGenerator
Chemical FormulaC13H9Cl2F3N2O4
Average Molecular Mass385.120 g/mol
Monoisotopic Mass383.989 g/mol
CAS Registry Number129630-17-7
IUPAC Name2-{2-chloro-5-[4-chloro-5-(difluoromethoxy)-1-methyl-1H-pyrazol-3-yl]-4-fluorophenoxy}acetic acid
Traditional Name2-chloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-4-fluorophenoxyacetic acid
SMILESCN1N=C(C(Cl)=C1OC(F)F)C1=CC(OCC(O)=O)=C(Cl)C=C1F
InChI IdentifierInChI=1S/C13H9Cl2F3N2O4/c1-20-12(24-13(17)18)10(15)11(19-20)5-2-8(23-4-9(21)22)6(14)3-7(5)16/h2-3,13H,4H2,1H3,(H,21,22)
InChI KeyYXIIPOGUBVYZIW-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as chlorophenoxyacetates. Chlorophenoxyacetates are compounds containing a phenoxyacetate that carries one or more chlorine atoms on the benzene ring.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassPhenoxyacetic acid derivatives
Direct ParentChlorophenoxyacetates
Alternative Parents
Substituents
  • Chlorophenoxyacetate
  • Phenylpyrazole
  • Phenoxy compound
  • Phenol ether
  • Alkyl aryl ether
  • Halobenzene
  • Fluorobenzene
  • Chlorobenzene
  • Aryl chloride
  • Aryl fluoride
  • Aryl halide
  • Azole
  • Heteroaromatic compound
  • Pyrazole
  • Carboxylic acid
  • Carboxylic acid derivative
  • Ether
  • Organoheterocyclic compound
  • Monocarboxylic acid or derivatives
  • Azacycle
  • Organic nitrogen compound
  • Organohalogen compound
  • Organochloride
  • Organofluoride
  • Organonitrogen compound
  • Organooxygen compound
  • Carbonyl group
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Organic oxygen compound
  • Alkyl halide
  • Alkyl fluoride
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic 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 Solubility0.0086 g/LALOGPS
logP3.77ALOGPS
logP3.84ChemAxon
logS-4.6ALOGPS
pKa (Strongest Acidic)2.88ChemAxon
pKa (Strongest Basic)1.19ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area73.58 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity87.82 m³·mol⁻¹ChemAxon
Polarizability31.72 ųChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-0009000000-1a91a6c020140161d61fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00lr-2009000000-f5132e44e2bfe13583a9Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4l-5593000000-03e7552caf92eca8416aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-0109000000-653e854101854f48f3c8Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001i-1029000000-439226e205e39ec3f72aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-05rr-3691000000-967be6bd692ba80bfc38Spectrum
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 ID138287
PubChem Compound ID15672202
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available