1-(3,5-dichloro-4-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]oxy}phenyl)-3-(2,6-difluorobenzoyl)urea

• ChemBase ID: 158320
• Molecular Formular: C20H9Cl3F5N3O3
• Molecular Mass: 540.654776
• Monoisotopic Mass: 538.9629653
• SMILES: c1cc(c(c(c1)F)C(=O)NC(=O)Nc1cc(c(c(c1)Cl)Oc1c(cc(cn1)C(F)(F)F)Cl)Cl)F
• Canonical SMILES: O=C(NC(=O)c1c(F)cccc1F)Nc1cc(Cl)c(c(c1)Cl)Oc1ncc(cc1Cl)C(F)(F)F
• InChI: InChI=1S/C20H9Cl3F5N3O3/c21-10-5-9(30-19(33)31-17(32)15-13(24)2-1-3-14(15)25)6-11(22)16(10)34-18-12(23)4-8(7-29-18)20(26,27)28/h1-7H,(H2,30,31,32,33)
• InChIKey: UISUNVFOGSJSKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3,5-dichloro-4-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]oxy}phenyl)-3-(2,6-difluorobenzoyl)urea
• IUPAC Traditional name: chlorfluazuron
• Synonyms: Chlorfluazuron; 定虫隆

Database IDs

• CAS Number: 71422-67-8
• MDL Number: MFCD00143948
• Beilstein Number: 8369967
• PubChem SID: 162252456; 24862505
• PubChem CID: 91708

CALCULATED PROPERTIES

• Acid pKa: 6.299986
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 6.5094404
• LogD (pH = 7.4): 5.4976172
• Log P: 6.572652
• Molar Refractivity: 115.0524 cm^3
• Polarizability: 42.058495 Å^3
• Polar Surface Area: 80.32 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• RTECS: CV3459580
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Grade: PESTANAL®, analytical standard
• Empirical Formula (Hill Notation): C20H9Cl3F5N3O3

DETAILS

Sigma Aldrich - 36530

Legal Information
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