1-{4-[2-chloro-4-(trifluoromethyl)phenoxy]-2-fluorophenyl}-3-(2,6-difluorobenzoyl)urea

• ChemBase ID: 157090
• Molecular Formular: C21H11ClF6N2O3
• Molecular Mass: 488.7670592
• Monoisotopic Mass: 488.03623922
• SMILES: c1cc(c(c(c1)F)C(=O)NC(=O)Nc1ccc(cc1F)Oc1ccc(cc1Cl)C(F)(F)F)F
• Canonical SMILES: O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(cc1F)Oc1ccc(cc1Cl)C(F)(F)F
• InChI: InChI=1S/C21H11ClF6N2O3/c22-12-8-10(21(26,27)28)4-7-17(12)33-11-5-6-16(15(25)9-11)29-20(32)30-19(31)18-13(23)2-1-3-14(18)24/h1-9H,(H2,29,30,31,32)
• InChIKey: RYLHNOVXKPXDIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[2-chloro-4-(trifluoromethyl)phenoxy]-2-fluorophenyl}-3-(2,6-difluorobenzoyl)urea
• IUPAC Traditional name: flufenoxuron
• Synonyms: N-{4-[2-Chloro-4-(trifluoromethyl)phenoxy]-2-fluorophenylaminocarbonyl}-2,6-difluoro-benzamide; Flufenoxuron; N-{4-[2-氯-4-(三氟甲基)苯氧基]-2-氟苯基氨基羰基}-2,6-二氟-苯甲酰胺; 氟虫脲

Database IDs

• CAS Number: 101463-69-8
• EC Number: 417-680-3
• MDL Number: MFCD00274597
• Beilstein Number: 8398323
• PubChem SID: 162251227; 24869728
• PubChem CID: 91766

CALCULATED PROPERTIES

• Acid pKa: 6.2434726
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 6.059183
• LogD (pH = 7.4): 5.0103507
• Log P: 6.1304793
• Molar Refractivity: 107.5026 cm^3
• Polarizability: 38.66652 Å^3
• Polar Surface Area: 67.43 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• RTECS: CV2474500
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 2
• Risk Statements: 20
• Safety Statements: 22
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H332
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Grade: PESTANAL®, analytical standard
• Empirical Formula (Hill Notation): C21H11ClF6N2O3

DETAILS

Sigma Aldrich - 31594

Legal Information
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