Carfentrazone
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Basic information
- CAS
128621-72-7- Standard SMILES
Cc1nn(-c2cc(CC(Cl)C(=O)O)c(Cl)cc2F)c(=O)n1C(F)F- InChIKey
YHKBGVDUSSWOAB-UHFFFAOYSA-N- Molecular formula
- C13H10Cl2F3N3O3
- Average molar mass
- 384.13 g/mol
- Monoisotopic mass
- 383.0051311
Overview
2-chloro-3-{2-chloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl]-4-fluorophenyl}propanoic acid is a member of the class of triazoles that is 2,4-dihydro-3H-1,2,4-triazol-3-one which is substituted at positions 2, 4, and 5 by 5-(2-carboxy-2-chloroethyl)-4-chloro-2-fluorophenyl, difluoromethyl, and methyl groups, respectively. It is a monocarboxylic acid, a member of triazoles, a member of monochlorobenzenes and a member of monofluorobenzenes.
Names & identifiers
- Preferred name
- Carfentrazone
- IUPAC
- 2-chloro-3-[2-chloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-4-fluorophenyl]propanoic acid
- English name
- carfentrazone-ethyl
- Molecular formula
- C13H10Cl2F3N3O3
- Molecular weight
- 384.14
Names & synonyms
Carfentrazone128621-72-7WAH5515N4UORATIODTXSID108697662-chloro-3-[2-chloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-4-fluoro-phenyl]propanoic acid2-chloro-3-(2-chloro-5-(4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl)-4-fluoro-phenyl)propanoic acidRefChem:1081258CHEBI:3415DTXCID00817690Carfentrazone [ISO]Carfentrazone (free acid)
Show more names
CarfentrazonF 8426F 116426CAS:128621-72-7Carfentrazone in AcetonitrileCarfentrazone Solution, 1000ppmC11043100 CarfentrazonE(freEacid)
UNII-WAH5515N4U2-chloro-3-[2-chloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-4-fluorophenyl]propanoic acidC114932-chloro-3-{2-chloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl]-4-fluorophenyl}propanoic acidAffinty(RS)-2-chloro-3-(2-chloro-5-(4-(difluoromethyl)-4,5-dihydro-3-methyl-5-oxo-1H-1,2,4-triazol-1-yl)-4-fluorophenyl)propionic acidBenzenepropanoic acid, .alpha.,2-dichloro-5-(4-(difluoromethyl)-4,5-dihydro-3-methyl-5-oxo-1H-1,2,4-triazol-1-yl)-4-fluoro-AC1L9E9Z
Properties
Computed structural propertiesFilling in
- XLogP
- 3.3
- Topological polar surface area
- 73.2 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 5
- Heavy atoms
- 24
- Formal charge
- 0
- Complexity
- 552
Experimental & physicochemical properties
PesticidesEnvironmental transformation -> Pesticide transformation products (metabolite, successor)
Physicochemical properties
- Boiling point
- 472.8 · 472.8±55.0 °C(Predicted)
- Density
- 1.67 · 1.67±0.1 g/cm3(Predicted)
- solubility
- DMSO (Slightly), Methanol (Slightly, Sonicated)
- pka
- 2.76 · 2.76±0.14(Predicted)
- form
- Solid
- color
- White to Off-White
- Stability
- Hygroscopic
- FDA UNII
- 5515 N4U · WAH5515N4U
- EPA Substance Registry System
- 2 · Benzenepropanoic acid, .alpha.,2-dichloro-5-[4-(difluoromethyl)-4,5-dihydro-3-methyl-5-oxo-1H-1,2,4-triazol-1-yl]-4-fluoro- (128621-72-7)
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Hazard information
Regulatory InformationCommission Regulation No 844/2012
Chemistry & industry
Uses & manufacturing
Use ClassificationEnvironmental transformation -> Pesticide transformation products (metabolite, successor)
Applications
DescriptionCarfentrazone is a herbicide, normally applied as the ethyl variant, used to control a wide range of broadleaved weeds. It is not expected to be persistent in the environment. Little data is available for the acid regarding its ecotoxicology or impacts on environmental health.
UsesCarfentrazone is a triazolone herbicide used in the protection of grain and vegetable crops from weeds.
Upstream & downstream products
Upstream raw materials
Downstream products
Additional notes
DefinitionChEBI: 2-chloro-3-{2-chloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl]-4-fluorophenyl}propanoic acid is a member of the class of triazoles that is 2,4-dihydro-3H-1,2,4-triazol-3-one which is substituted at positions 2, 4, and 5 by 5-(2-carboxy-2-chloroethyl)-4-chloro-2-fluorophenyl, difluoromethyl, and methyl groups, respectively. It is a member of triazoles, a member of monochlorobenzenes, a member of monofluorobenzenes and a monocarboxylic acid.
Related reactions
10 records
Compound notes
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