ethyl 2-{2-chloro-5-[4-chloro-5-(difluoromethoxy)-1-methyl-1H-pyrazol-3-yl]-4-fluorophenoxy}acetate

• ChemBase ID: 157647
• Molecular Formular: C15H13Cl2F3N2O4
• Molecular Mass: 413.1759296
• Monoisotopic Mass: 412.02044693
• SMILES: CCOC(=O)COc1cc(c(cc1Cl)F)c1c(c(n(n1)C)OC(F)F)Cl
• Canonical SMILES: CCOC(=O)COc1cc(c(cc1Cl)F)c1nn(c(c1Cl)OC(F)F)C
• InChI: InChI=1S/C15H13Cl2F3N2O4/c1-3-24-11(23)6-25-10-4-7(9(18)5-8(10)16)13-12(17)14(22(2)21-13)26-15(19)20/h4-5,15H,3,6H2,1-2H3
• InChIKey: APTZNLHMIGJTEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-{2-chloro-5-[4-chloro-5-(difluoromethoxy)-1-methyl-1H-pyrazol-3-yl]-4-fluorophenoxy}acetate
• IUPAC Traditional name: pyraflufen-ethyl
• Synonyms: Ethyl [2-chloro-5-(4-chloro-5-difluoromethoxy-1-methylpyrazol-3-yl)-4-fluorophenoxy]acetate; Pyraflufen-ethyl

Database IDs

• CAS Number: 129630-19-9
• MDL Number: MFCD07363861
• Beilstein Number: 11519423
• PubChem SID: 162251784
• PubChem CID: 182951

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.4663577
• LogD (pH = 7.4): 4.466365
• Log P: 4.466365
• Molar Refractivity: 97.3425 cm^3
• Polarizability: 34.52004 Å^3
• Polar Surface Area: 62.58 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• RTECS: AF8796000
• European Hazard Symbols: Nature polluting (N)
• German water hazard class: 3
• Risk Statements: 50/53
• Safety Statements: 60-61
• GHS Pictograms: GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H410
• GHS Precautionary statements: P273-P501
• Storage Temperature: 2-8°C

Product Information

• Grade: PESTANAL®, analytical standard
• Empirical Formula (Hill Notation): C15H13Cl2F3N2O4

DETAILS

Sigma Aldrich - 35346

Legal Information
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