N-[2-(3,4-dichlorophenyl)-4-fluorophenyl]-3-(difluoromethyl)-1-methyl-1H-pyrazole-4-carboxamide

• ChemBase ID: 157503
• Molecular Formular: C18H12Cl2F3N3O
• Molecular Mass: 414.2085896
• Monoisotopic Mass: 413.03095204
• SMILES: Cn1cc(c(n1)C(F)F)C(=O)Nc1ccc(cc1c1ccc(c(c1)Cl)Cl)F
• Canonical SMILES: Fc1ccc(c(c1)c1ccc(c(c1)Cl)Cl)NC(=O)c1cn(nc1C(F)F)C
• InChI: InChI=1S/C18H12Cl2F3N3O/c1-26-8-12(16(25-26)17(22)23)18(27)24-15-5-3-10(21)7-11(15)9-2-4-13(19)14(20)6-9/h2-8,17H,1H3,(H,24,27)
• InChIKey: LDLMOOXUCMHBMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(3,4-dichlorophenyl)-4-fluorophenyl]-3-(difluoromethyl)-1-methyl-1H-pyrazole-4-carboxamide
• IUPAC Traditional name: N-[2-(3,4-dichlorophenyl)-4-fluorophenyl]-3-(difluoromethyl)-1-methylpyrazole-4-carboxamide
• Synonyms: N-(3′,4′-Dichloro-5-fluorobiphenyl-2-yl)-3-(difluoromethyl)-1-methylpyrazole-4-carboxamide; Bixafen; N-(3′,4′-二氯-5-氟二苯-2-基)-3-(二氟甲基)-1-甲基吡唑-4-甲酰胺

Database IDs

• CAS Number: 581809-46-3
• MDL Number: MFCD16652583
• PubChem SID: 162251640
• PubChem CID: 11434448

CALCULATED PROPERTIES

• Acid pKa: 9.957412
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.0370364
• LogD (pH = 7.4): 5.0359097
• Log P: 5.0370517
• Molar Refractivity: 110.1874 cm^3
• Polarizability: 37.294846 Å^3
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• European Hazard Symbols: Nature polluting (N)
• German water hazard class: 2
• Risk Statements: 50/53
• Safety Statements: 60-61
• GHS Pictograms: GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H400
• GHS Precautionary statements: P273

Product Information

• Grade: PESTANAL®, analytical standard
• Empirical Formula (Hill Notation): C18H12Cl2F3N3O

DETAILS

Sigma Aldrich - 32581

Legal Information
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