2-{[4-(2,4-dichloro-3-methylbenzoyl)-1,3-dimethyl-1H-pyrazol-5-yl]oxy}-1-(4-methylphenyl)ethan-1-one

• ChemBase ID: 157548
• Molecular Formular: C22H20Cl2N2O3
• Molecular Mass: 431.3118
• Monoisotopic Mass: 430.08509787
• SMILES: Cc1ccc(cc1)C(=O)COc1c(c(nn1C)C)C(=O)c1ccc(c(c1Cl)C)Cl
• Canonical SMILES: Cc1ccc(cc1)C(=O)COc1n(C)nc(c1C(=O)c1ccc(c(c1Cl)C)Cl)C
• InChI: InChI=1S/C22H20Cl2N2O3/c1-12-5-7-15(8-6-12)18(27)11-29-22-19(14(3)25-26(22)4)21(28)16-9-10-17(23)13(2)20(16)24/h5-10H,11H2,1-4H3
• InChIKey: JDWQITFHZOBBFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[4-(2,4-dichloro-3-methylbenzoyl)-1,3-dimethyl-1H-pyrazol-5-yl]oxy}-1-(4-methylphenyl)ethan-1-one
• IUPAC Traditional name: benzofenap
• Synonyms: 2-[[4-(2,4-Dichloro-3-methylbenzoyl)-1,3-dimethyl-1H-pyrazol-5-yl]oxy]-1-(4-methylphenyl)ethanone solution; 2-[4-(2,4-Dichloro-m-toluoyl)-1,3-dimethylpyrazol-5-yloxy]-4′-methylacetophenone solution; Benzofenap solution

Database IDs

• CAS Number: 82692-44-2
• EC Number: 200-835-2
• MDL Number: MFCD01727543
• Beilstein Number: 11341296
• PubChem SID: 162251685
• PubChem CID: 94686

CALCULATED PROPERTIES

• Acid pKa: 16.649847
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 5.3903604
• LogD (pH = 7.4): 5.3906
• Log P: 5.3906035
• Molar Refractivity: 125.4386 cm^3
• Polarizability: 43.636932 Å^3
• Polar Surface Area: 61.19 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Flash Point: 2 °C; 35.6 °F

Safety Information

• European Hazard Symbols: Flammable (F); Harmful (Xn)
• German water hazard class: 2
• Risk Statements: 11-20/21/22-36
• Safety Statements: 16-36/37
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H302-H319-H332
• GHS Precautionary statements: P210-P305 + P351 + P338
• Storage Temperature: 2-8°C

Product Information

• Concentration: 100 ng/μL in acetonitrile
• Grade: PESTANAL®, analytical standard
• Empirical Formula (Hill Notation): C22H20Cl2N2O3

DETAILS

Sigma Aldrich - 32474

Legal Information
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