Grundinformationen
- Standard-SMILES
O=C(Nc1ccc(F)cc1F)c1cccnc1Oc1cccc(C(F)(F)F)c1- InChIKey
WYEHFWKAOXOVJD-UHFFFAOYSA-N- Summenformel
- C19H11F5N2O2
- Durchschnittliche Molmasse
- 394,3 g/mol
- Monoisotopische Masse
- 394,07406869
Überblick
Diflufenican is a pyridinecarboxamide that is pyridine-3-carboxamide substituted by a 2,4-difluorophenyl group at the carbamoyl nitrogen and a 3-(trifluoromethyl)phenoxy group at position 2. It has a role as a carotenoid biosynthesis inhibitor, a herbicide, a xenobiotic and an environmental contaminant. It is a pyridinecarboxamide, an aromatic ether and a member of (trifluoromethyl)benzenes.
Namen und Bezeichner
- Bevorzugter Name
- Diflufenican
- IUPAC
- N-(2,4-difluorophenyl)-2-[3-(trifluoromethyl)phenoxy]pyridine-3-carboxamide
- Englischer Name
- Diflufenican
- Summenformel
- C19H11F5N2O2
- Molmasse
- 394.29
Namen und Synonyme
Diflufenican83164-33-4N-(2,4-difluorophenyl)-2-[3-(trifluoromethyl)phenoxy]pyridine-3-carboxamideDTXSID4041494BRODAL3T8D1VDO6K2',4'-Difluoro-2-(alpha,alpha,alpha-trifluoro-m-tolyloxy)nicotinanilideARDENTFENICANN-(2,4-Difluorophenyl)-2-(3-(trifluoromethyl)phenoxy)-3-pyridinecarboxamideDTXCID2021494CHEBI:81824
Weitere Namen anzeigen
dffDiflufenicaKwarcCougerCanyonLegatoJAVELINB 38544
RPA 41670HRPA-41670Hn-(2,4-difluorophenyl)-2-[3-(trifluoromethyl)phenoxy]-3-pyridinecarboxamideN-(2,4-difluorophenyl)-2-(3-(trifluoromethyl)phenoxy)pyridine-3-carboxamideRefChem:133580953-443-5N-(2,4-Difluorophenyl)-2-(3-(trifluoromethyl)phenoxy)nicotinamideMFCD01311804
Datenbank-Bezeichner
- CAS
83164-33-4- PubChem CID
- 91735
- DTXSID
DTXSID4041494- ChEMBL
CHEMBL1425995- ChEBI
CHEBI:81824- UNII
- 3T8D1VDO6K
- EC Number
- 617-446-2、953-443-5
- Nikkaji
- J246.562K
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 4,6
- Polarare Oberfläche (TPSA)
- 51,2 Ų
- H-Brücken-Donoren
- 1
- H-Brücken-Akzeptoren
- 8
- Frei drehbare Bindungen
- 4
- Schwere Atome
- 28
- Formalladung
- 0
- Komplexität
- 533
Experimentelle und physikochemische Eigenschaften
Pesticides
Agrochemicals -> Pesticide active substances
Active substance -> EU Pesticides database: Approved
Herbicides
Pesticide
Environmental transformation -> Pesticides (parent, predecessor)
LogP4.49
Human DrugsPharmaceuticals
Endocrine DisruptorsPotential endocrine disrupting compound
Collision Cross Section
184.7 Ų [M+H]+ [CCS Type: DT; Buffer gas: N2; Ionization: APCI+; Dataset: TOXCAST; Source Identifier: DTXSID4041494]
188.06 Ų [M+H]+ [CCS Type: TW; Buffer gas: N2; Ionization: GC-APCI+]
182.46 Ų [M-H]-
Physikochemische Eigenschaften
- Schmelzpunkt
- 110 °C · 110°C
- Siedepunkt
- 376.2 · 376.2±42.0 °C(Predicted)
- Dichte
- 1.4301 · 1.4301 (estimate)
- storage temp.
- Inert atmosphere,Room Temperature
- Löslichkeit
- Acetone (Slightly), Chloroform (Slightly), DMSO (Slightly), Ethanol (Slightly),
- pka
- 9.03 · 9.03±0.70(Predicted)
- Aggregatzustand
- Solid
- Farbe
- Off-White
- Merck
- 14 · 14,3144
- BRN
- 4212494 · 4212494
- Henry's Law Constant
- 6.4 · 6.4×101 mol/(m3Pa) at 25℃, Keshavarz et al. (2022)
- Major Application
- agricultureenvironmental
- InChI
- InChI=1S/C19H11F5N2O2/c20-12-6-7-16(15(21)10-12)26-17(27)14-5-2-8-25-18(14)28-13-4-1-3-11(9-13)19(22,23)24/h1-10H,(H,26,27)
- InChIKey
- WYEHFWKAOXOVJD-UHFFFAOYSA-N
- SMILES
- C1(OC2=CC=CC(C(F)(F)F)=C2)=NC=CC=C1C(NC1=CC=C(F)C=C1F)=O
- LogP
- 4.9 · 4.900
- CAS Datenbank
- 83164 · 83164-33-4(CAS DataBase Reference)
- EPA chemische Informationen
- 3 · 3-Pyridinecarboxamide, N-(2,4-difluorophenyl)-2-[3-(trifluoromethyl)phenoxy]- (83164-33-4)
Sicherheit und Regulatorisches
GHS-Klassifizierung
GHS Classification
Warning
H400: Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard]
P273, P391, and P501 (click each P-code to see the statement)
Warning
H302+H312 (34.5%): Harmful if swallowed or in contact with skin [Warning Acute toxicity, oral; acute toxicity, dermal]
P264, P270, P273, P280, P301+P317, P302+P352, P317, P321, P330, P362+P364, P391, and P501 (click each P-code to see the statement)
Gefahrenhinweise
Regulatory Information
Commission Regulation (EC) No 1490/2002
2008/66, Reg. (EU) 2018/1796, Reg. (EU) 2019/1589, Reg. (EU) 2021/1449, Reg. (EU) 2022/1480, Reg. (EU) 2023/2592, Reg. (EU) No 540/2011
Diflufenican: HSNO Approval: HSR003251 Approved with controls
Other Safety InformationIMAP assessments - 3-Pyridinecarboxamide, N-(2,4-difluorophenyl)-2-[3-(trifluoromethyl)phenoxy]-: Environment tier I assessment
Hazard Classes and Categories
Acute Tox. 4 (34.9%)
Aquatic Chronic 3 (100%)
Hazardous to the aquatic environment (acute) - category 1
Hazardous to the aquatic environment (Acute) - Category 1
Aquatic Acute 1
Sicherheitsdaten
- wgk
- 2
- ridadr
- UN3077(solid); UN3082 (liquid)
- hs_code
- 2933.39.2500
- RTECS-Nr.
- US4589800
- risk_code
- 52/53
- Toxizität
- LD50 in mice, rats (mg/kg): >1000, >2000 orally; in rats (mg/kg): >2000 dermally (Cramp)
- safety_code
- 61
- Speicherklasse
- 11 - Combustible Solids
- Hazard Classifications
- Acute Tox. 4 DermalAcute Tox. 4 OralAquatic Acute 1Aquatic Chronic 1
Chemie und Industrie
Verwendung und Herstellung
Use Classification
Pharmaceuticals
Environmental transformation -> Pesticides (parent, predecessor)
Herbicides
Anwendungen
VerwendenPre and post emergence foliar absorbed herbicide for winter weed control in cereal crops; carotenoid biosynthesis inhibitor.
Vor- und nachgelagerte Produkte
Vorgelagerte Rohstoffe
Anbieter50 Anbieter
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Ergänzende Hinweise
DefinitionChEBI: A pyridinecarboxamide that is pyridine-3-carboxamide substituted by a 2,4-difluorophenyl group at the carbamoyl nitrogen and a 3-(trifluoromethyl)phenoxy group at position 2.
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