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

• ChemBase ID: 128126
• Molecular Formular: C17H8Cl2F8N2O3
• Molecular Mass: 511.1502456
• Monoisotopic Mass: 509.97842325
• SMILES: Clc1cc(c(Cl)cc1OC(F)(F)C(F)C(F)(F)F)NC(=O)NC(=O)c1c(F)cccc1F
• Canonical SMILES: O=C(NC(=O)c1c(F)cccc1F)Nc1cc(Cl)c(cc1Cl)OC(C(C(F)(F)F)F)(F)F
• InChI: InChI=1S/C17H8Cl2F8N2O3/c18-6-5-11(32-17(26,27)14(22)16(23,24)25)7(19)4-10(6)28-15(31)29-13(30)12-8(20)2-1-3-9(12)21/h1-5,14H,(H2,28,29,30,31)
• InChIKey: PWPJGUXAGUPAHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2,5-dichloro-4-(1,1,2,3,3,3-hexafluoropropoxy)phenyl]-3-(2,6-difluorobenzoyl)urea; 3-[2,5-dichloro-4-(1,1,2,3,3,3-hexafluoropropoxy)phenyl]-1-(2,6-difluorobenzoyl)urea
• IUPAC Traditional name: 1-[2,5-dichloro-4-(1,1,2,3,3,3-hexafluoropropoxy)phenyl]-3-(2,6-difluorobenzoyl)urea; lufenuron
• Synonyms: Lufenuron; N-[ [ [2,5-Dichloro-4-(1,1,2,3,3,3-hexafluoropropoxy)phenyl]amino]carbonyl]-2,6-difluorobenzamide; Fluphenacur; U.S. EPA PC Code: 118205; Lufenuron; 虱螨脲/氯芬奴隆

Database IDs

• CAS Number: 103055-07-8
• EC Number: 410-690-9
• MDL Number: MFCD00867616
• Beilstein Number: 8398291
• PubChem SID: 24869794; 162222440
• PubChem CID: 71777
• CHEBI ID: 39384
• ATC CODE: QP53BC01
• Chemspider ID: 64813
• KEGG ID: D08150
• Wikipedia Title: Lufenuron

CALCULATED PROPERTIES

• Acid pKa: 6.2679586
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 6.0523243
• LogD (pH = 7.4): 5.01937
• Log P: 6.120007
• Molar Refractivity: 96.6253 cm^3
• Polarizability: 34.942936 Å^3
• Polar Surface Area: 67.43 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 174°C
• Flash Point: >170 °C; >338 °F

Safety Information

• European Hazard Symbols: Nature polluting (N); Irritant (Xi)
• UN Number: 3077
• German water hazard class: 2
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 43-50/53
• Safety Statements: 24-37-60-61; R
• GHS Pictograms: GHS07; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H317-H410
• GHS Precautionary statements: P273-P280-P501
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
• RID/ADR: UN 3077 9/PG 3

Product Information

• Grade: PESTANAL®, analytical standard
• Empirical Formula (Hill Notation): C17H8Cl2F8N2O3

DETAILS

Sigma Aldrich - 31662

Legal Information
PESTANAL is a registered trademark of Sigma-Aldrich Laborchemikalien GmbH

Sigma Aldrich - 46103

Legal Information
PESTANAL is a registered trademark of Sigma-Aldrich Laborchemikalien GmbH