1-{3-chloro-4-[1,1,2-trifluoro-2-(trifluoromethoxy)ethoxy]phenyl}-3-(2,6-difluorobenzoyl)urea

• ChemBase ID: 157550
• Molecular Formular: C17H9ClF8N2O4
• Molecular Mass: 492.7045856
• Monoisotopic Mass: 492.01231022
• SMILES: c1cc(c(c(c1)F)C(=O)NC(=O)Nc1ccc(c(c1)Cl)OC(C(OC(F)(F)F)F)(F)F)F
• Canonical SMILES: O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(c(c1)Cl)OC(C(OC(F)(F)F)F)(F)F
• InChI: InChI=1S/C17H9ClF8N2O4/c18-8-6-7(4-5-11(8)31-16(22,23)14(21)32-17(24,25)26)27-15(30)28-13(29)12-9(19)2-1-3-10(12)20/h1-6,14H,(H2,27,28,29,30)
• InChIKey: NJPPVKZQTLUDBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3-chloro-4-[1,1,2-trifluoro-2-(trifluoromethoxy)ethoxy]phenyl}-3-(2,6-difluorobenzoyl)urea
• IUPAC Traditional name: 1-{3-chloro-4-[1,1,2-trifluoro-2-(trifluoromethoxy)ethoxy]phenyl}-3-(2,6-difluorobenzoyl)urea
• Synonyms: 1-[3-Chloro-4-(1,1,2-trifluoro-2-trifluoromethoxyethoxy)phenyl]-3-(2,6-difluorobenzoyl)urea; Novaluron; 1-[3-氯-4-(1,1,2-三氟-2-三氟甲氧基乙氧基)苯基]-3-(2,6-二氟苯甲酰)脲; 双苯氟脲

Database IDs

• CAS Number: 116714-46-6
• MDL Number: MFCD04112632
• Beilstein Number: 5465888
• PubChem SID: 162251687
• PubChem CID: 93541

CALCULATED PROPERTIES

• Acid pKa: 6.3037753
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 6.1753225
• LogD (pH = 7.4): 5.166025
• Log P: 6.2380238
• Molar Refractivity: 89.3996 cm^3
• Polarizability: 33.73341 Å^3
• Polar Surface Area: 76.66 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Flash Point: 202 °C; 395.6 °F

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: H410
• GHS Precautionary statements: P273-P501

Product Information

• Grade: PESTANAL®, analytical standard
• Empirical Formula (Hill Notation): C17H9ClF8N2O4

DETAILS

Sigma Aldrich - 32419

Legal Information
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