1-[3,5-dichloro-4-(1,1,2,2-tetrafluoroethoxy)phenyl]-3-(2,6-difluorobenzoyl)urea

• ChemBase ID: 157747
• Molecular Formular: C16H8Cl2F6N2O3
• Molecular Mass: 461.1427392
• Monoisotopic Mass: 459.98161681
• SMILES: c1cc(c(c(c1)F)C(=O)NC(=O)Nc1cc(c(c(c1)Cl)OC(C(F)F)(F)F)Cl)F
• Canonical SMILES: O=C(NC(=O)c1c(F)cccc1F)Nc1cc(Cl)c(c(c1)Cl)OC(C(F)F)(F)F
• InChI: InChI=1S/C16H8Cl2F6N2O3/c17-7-4-6(5-8(18)12(7)29-16(23,24)14(21)22)25-15(28)26-13(27)11-9(19)2-1-3-10(11)20/h1-5,14H,(H2,25,26,27,28)
• InChIKey: RGNPBRKPHBKNKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3,5-dichloro-4-(1,1,2,2-tetrafluoroethoxy)phenyl]-3-(2,6-difluorobenzoyl)urea
• IUPAC Traditional name: 1-[3,5-dichloro-4-(1,1,2,2-tetrafluoroethoxy)phenyl]-3-(2,6-difluorobenzoyl)urea
• Synonyms: N-[3,5-Dichloro-4-(1,1,2,2-tetrafluoroethoxy)phenylcarbamoyl]-2,6-difluorobenzamide; Hexaflumuron; 1-[3,5-二氯-4-(1,1,2,2-四氟乙氧基)苯基]-3-(2,6-二氟苯甲酰基)脲; 氟铃脲

Database IDs

• CAS Number: 86479-06-3
• MDL Number: MFCD01743935
• Beilstein Number: 8168725
• PubChem SID: 162251884; 24863604
• PubChem CID: 91741

CALCULATED PROPERTIES

• Acid pKa: 6.2998376
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 5.307258
• LogD (pH = 7.4): 4.2953362
• Log P: 5.3704896
• Molar Refractivity: 91.4652 cm^3
• Polarizability: 33.237354 Å^3
• Polar Surface Area: 67.43 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• RTECS: CV3800000
• UN Number: 3077
• German water hazard class: 2
• Hazard Class: 9
• Packing Group: 3
• GHS Pictograms: GHS07; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H332-H410
• GHS Precautionary statements: P273-P501
• Personal Protective Equipment: Eyeshields, Faceshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• RID/ADR: UN 3077 9/PG 3

Product Information

• Grade: PESTANAL®, analytical standard
• Empirical Formula (Hill Notation): C16H8Cl2F6N2O3

DETAILS

Sigma Aldrich - 37902

Legal Information
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