methyl 3-methoxy-2-[2-({[6-(trifluoromethyl)pyridin-2-yl]oxy}methyl)phenyl]prop-2-enoate

• ChemBase ID: 156876
• Molecular Formular: C18H16F3NO4
• Molecular Mass: 367.3191496
• Monoisotopic Mass: 367.10314266
• SMILES: CO/C=C(/c1ccccc1COc1cccc(n1)C(F)(F)F)\C(=O)OC
• Canonical SMILES: CO/C=C(/c1ccccc1COc1cccc(n1)C(F)(F)F)\C(=O)OC
• InChI: InChI=1S/C18H16F3NO4/c1-24-11-14(17(23)25-2)13-7-4-3-6-12(13)10-26-16-9-5-8-15(22-16)18(19,20)21/h3-9,11H,10H2,1-2H3
• InChIKey: IBSNKSODLGJUMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-methoxy-2-[2-({[6-(trifluoromethyl)pyridin-2-yl]oxy}methyl)phenyl]prop-2-enoate
• IUPAC Traditional name: methyl 3-methoxy-2-[2-({[6-(trifluoromethyl)pyridin-2-yl]oxy}methyl)phenyl]prop-2-enoate
• Synonyms: Methyl (E)-α-methoxymethylene-2-(3-trifluoromethyl-2-pyridyloxymethyl)phenylacetate; Picoxystrobin; (E)-α-甲氧基亚甲基-2-(3-三氟甲基-2-吡啶氧甲基)乙酸苯甲酯; 啶氧菌酯

Database IDs

• CAS Number: 117428-22-5
• MDL Number: MFCD04112618
• PubChem SID: 24860397; 162251013
• PubChem CID: 14255373

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.3099627
• LogD (pH = 7.4): 4.309963
• Log P: 4.309963
• Molar Refractivity: 88.0756 cm^3
• Polarizability: 33.167976 Å^3
• Polar Surface Area: 57.65 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Nature polluting (N)
• UN Number: 3077
• German water hazard class: 2
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 50/53
• Safety Statements: 60-61
• GHS Pictograms: GHS07; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H319-H332-H400
• GHS Precautionary statements: P273-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, Gloves
• RID/ADR: UN 3077 9/PG 3

Product Information

• Grade: PESTANAL®, analytical standard
• Empirical Formula (Hill Notation): C18H16F3NO4

DETAILS

Sigma Aldrich - 33658

Legal Information
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