[(2-{[6-(2-chlorophenoxy)-5-fluoropyrimidin-4-yl]oxy}phenyl)(5,6-dihydro-1,4,2-dioxazin-3-yl)methylidene](methoxy)amine

• ChemBase ID: 98355
• Molecular Formular: C21H16ClFN4O5
• Molecular Mass: 458.8269432
• Monoisotopic Mass: 458.07932553
• SMILES: N(=C(\C1=NOCCO1)/c1ccccc1Oc1ncnc(c1F)Oc1ccccc1Cl)\OC
• Canonical SMILES: CO/N=C(/c1ccccc1Oc1ncnc(c1F)Oc1ccccc1Cl)\C1=NOCCO1
• InChI: InChI=1S/C21H16ClFN4O5/c1-28-26-18(21-27-30-11-10-29-21)13-6-2-4-8-15(13)31-19-17(23)20(25-12-24-19)32-16-9-5-3-7-14(16)22/h2-9,12H,10-11H2,1H3
• InChIKey: UFEODZBUAFNAEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2-{[6-(2-chlorophenoxy)-5-fluoropyrimidin-4-yl]oxy}phenyl)(5,6-dihydro-1,4,2-dioxazin-3-yl)methylidene](methoxy)amine
• IUPAC Traditional name: [(2-{[6-(2-chlorophenoxy)-5-fluoropyrimidin-4-yl]oxy}phenyl)(5,6-dihydro-1,4,2-dioxazin-3-yl)methylidene](methoxy)amine
• Synonyms: Fluoxastrobin; (Z)-1-(2-{[6-(2-chlorophenoxy)-5-fluoropyrimidin-4-yl]oxy}phenyl)-1-(5,6-dihydro-1,4,2-dioxazin-3-yl)-N-methoxymethanimine; Fluxastrobin; 氟嘧菌酯

Database IDs

• CAS Number: 361377-29-9
• MDL Number: MFCD07363979
• PubChem SID: 162084793
• PubChem CID: 9804219

CALCULATED PROPERTIES

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 5.219395
• LogD (pH = 7.4): 5.2193966
• Log P: 5.2193966
• Molar Refractivity: 112.7268 cm^3
• Polarizability: 42.91332 Å^3
• Polar Surface Area: 96.65 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: Harmful
• RTECS: OS9546500
• European Hazard Symbols: Nature polluting (N); Irritant (Xi)
• UN Number: 3077
• German water hazard class: 2
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 43-50/53
• Safety Statements: 36/37-60-61
• GHS Pictograms: GHS07; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H317-H400
• GHS Precautionary statements: P273-P280
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
• RID/ADR: UN 3077 9/PG 3

Product Information

• Grade: PESTANAL®, analytical standard
• Empirical Formula (Hill Notation): C21H16ClFN4O5

DETAILS

Sigma Aldrich - 33797

Legal Information
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