methyl 2-(methoxyimino)-2-(2-{[({1-[3-(trifluoromethyl)phenyl]ethylidene}amino)oxy]methyl}phenyl)acetate

• ChemBase ID: 157930
• Molecular Formular: C20H19F3N2O4
• Molecular Mass: 408.3710696
• Monoisotopic Mass: 408.12969176
• SMILES: C/C(=N\OCc1ccccc1/C(=N/OC)/C(=O)OC)/c1cccc(c1)C(F)(F)F
• Canonical SMILES: CO/N=C(/c1ccccc1CO/N=C(/c1cccc(c1)C(F)(F)F)\C)\C(=O)OC
• InChI: InChI=1S/C20H19F3N2O4/c1-13(14-8-6-9-16(11-14)20(21,22)23)24-29-12-15-7-4-5-10-17(15)18(25-28-3)19(26)27-2/h4-11H,12H2,1-3H3
• InChIKey: ONCZDRURRATYFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(methoxyimino)-2-(2-{[({1-[3-(trifluoromethyl)phenyl]ethylidene}amino)oxy]methyl}phenyl)acetate
• IUPAC Traditional name: methyl 2-(methoxyimino)-2-(2-{[({1-[3-(trifluoromethyl)phenyl]ethylidene}amino)oxy]methyl}phenyl)acetate
• Synonyms: Methyl (E)-α-methoxyimino-2-[(E)-1-(3-trifluoromethylphenyl)ethylidenaminooxymethyl]phenylacetate; Trifloxystrobin; (E)-α-甲氧亚氨基-2-[(E)-1-(3-三氟甲苯基)亚乙基氨基氧甲基]苯乙酸甲酯; 肟菌酯

Database IDs

• CAS Number: 141517-21-7
• MDL Number: MFCD09953763
• PubChem SID: 24870184; 162252066
• PubChem CID: 9578570

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.804245
• LogD (pH = 7.4): 4.804561
• Log P: 4.804565
• Molar Refractivity: 100.6219 cm^3
• Polarizability: 37.50232 Å^3
• Polar Surface Area: 69.48 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: >158 °F; >70 °C

Safety Information

• 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: 24-37-46-60-61
• GHS Pictograms: GHS07; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H317-H410
• GHS Precautionary statements: P273-P280-P501
• 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): C20H19F3N2O4

DETAILS

Sigma Aldrich - 46447

Legal Information
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