methyl 2-(4-{[5-(trifluoromethyl)pyridin-2-yl]oxy}phenoxy)propanoate

• ChemBase ID: 157408
• Molecular Formular: C16H14F3NO4
• Molecular Mass: 341.2818696
• Monoisotopic Mass: 341.08749259
• SMILES: CC(C(=O)OC)Oc1ccc(cc1)Oc1ccc(cn1)C(F)(F)F
• Canonical SMILES: COC(=O)C(Oc1ccc(cc1)Oc1ccc(cn1)C(F)(F)F)C
• InChI: InChI=1S/C16H14F3NO4/c1-10(15(21)22-2)23-12-4-6-13(7-5-12)24-14-8-3-11(9-20-14)16(17,18)19/h3-10H,1-2H3
• InChIKey: IAUMNRCGDHLAMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(4-{[5-(trifluoromethyl)pyridin-2-yl]oxy}phenoxy)propanoate
• IUPAC Traditional name: methyl 2-(4-{[5-(trifluoromethyl)pyridin-2-yl]oxy}phenoxy)propanoate
• Synonyms: Methyl 2-[4-(5-trifluoromethyl-2-pyridyloxy)phenoxy]propionate; Fluazifop-methyl; 2-[4-(5-三氟甲基-2-吡啶氧基)苯氧基]丙酸甲酯; 甲基吡氟禾草灵

Database IDs

• CAS Number: 69335-90-6
• MDL Number: MFCD04112611
• PubChem SID: 162251545
• PubChem CID: 155294

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.7631285
• LogD (pH = 7.4): 3.7631369
• Log P: 3.7631369
• Molar Refractivity: 78.2399 cm^3
• Polarizability: 29.776794 Å^3
• Polar Surface Area: 57.65 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 75-80 °C

Safety Information

• European Hazard Symbols: Nature polluting (N)
• UN Number: 3077
• German water hazard class: 3
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 51/53
• Safety Statements: 61
• Personal Protective Equipment: Eyeshields, Gloves
• RID/ADR: UN 3077 9/PG 3

Product Information

• Grade: PESTANAL®, analytical standard
• Empirical Formula (Hill Notation): C16H14F3NO4

DETAILS

Sigma Aldrich - 34027

Legal Information
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