2-{[4-(2,4-dichlorobenzoyl)-1,3-dimethyl-1H-pyrazol-5-yl]oxy}-1-phenylethan-1-one

• ChemBase ID: 157595
• Molecular Formular: C20H16Cl2N2O3
• Molecular Mass: 403.25864
• Monoisotopic Mass: 402.05379774
• SMILES: Cc1c(c(n(n1)C)OCC(=O)c1ccccc1)C(=O)c1ccc(cc1Cl)Cl
• Canonical SMILES: Clc1ccc(c(c1)Cl)C(=O)c1c(C)nn(c1OCC(=O)c1ccccc1)C
• InChI: InChI=1S/C20H16Cl2N2O3/c1-12-18(19(26)15-9-8-14(21)10-16(15)22)20(24(2)23-12)27-11-17(25)13-6-4-3-5-7-13/h3-10H,11H2,1-2H3
• InChIKey: FKERUJTUOYLBKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[4-(2,4-dichlorobenzoyl)-1,3-dimethyl-1H-pyrazol-5-yl]oxy}-1-phenylethan-1-one
• IUPAC Traditional name: pyrazoxyfen
• Synonyms: 2-[4-(2,4-Dichlorobenzoyl)-1,3-dimethylpyrazol-5-yloxy]acetophenone; Pyrazoxyfen

Database IDs

• CAS Number: 71561-11-0
• MDL Number: MFCD00274563
• PubChem SID: 162251732
• PubChem CID: 92383

CALCULATED PROPERTIES

• Molar Refractivity: 115.3562 cm^3
• Polarizability: 40.119286 Å^3
• Polar Surface Area: 61.19 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 16.507217
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.3635173
• LogD (pH = 7.4): 4.3637576
• Log P: 4.3637605

PROPERTIES

Safety Information

• RTECS: KM5745000
• European Hazard Symbols: Nature polluting (N); Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-50
• Safety Statements: 61
• GHS Pictograms: GHS07; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H400
• GHS Precautionary statements: P273

Product Information

• Grade: PESTANAL®, analytical standard
• Empirical Formula (Hill Notation): C20H16Cl2N2O3

DETAILS

Sigma Aldrich - 32437

Legal Information
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