3-(4-chlorophenyl)-1-(2,6-difluorobenzoyl)urea

• ChemBase ID: 94753
• Molecular Formular: C14H9ClF2N2O2
• Molecular Mass: 310.6832664
• Monoisotopic Mass: 310.03206166
• SMILES: Clc1ccc(cc1)NC(=O)NC(=O)c1c(cccc1F)F
• Canonical SMILES: O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(cc1)Cl
• InChI: InChI=1S/C14H9ClF2N2O2/c15-8-4-6-9(7-5-8)18-14(21)19-13(20)12-10(16)2-1-3-11(12)17/h1-7H,(H2,18,19,20,21)
• InChIKey: QQQYTWIFVNKMRW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-chlorophenyl)-1-(2,6-difluorobenzoyl)urea; 1-(4-chlorophenyl)-3-(2,6-difluorobenzoyl)urea
• IUPAC Traditional name: 3-(4-chlorophenyl)-1-(2,6-difluorobenzoyl)urea; diflubenzuron
• Synonyms: Diflubenzuron; 1-(4-Chlorophenyl)-3-(2,6-difluorobenzyl)urea 95% [Diflubenzuron]; Dimilin; Diflubenzuron; Diflubenzuron; 除虫脲

Database IDs

• CAS Number: 35367-38-5
• EC Number: 252-529-3
• MDL Number: MFCD00055343
• Beilstein Number: 2162461
• PubChem SID: 24868918; 162081407
• PubChem CID: 37123
• CHEBI ID: 34703
• CHEMBL: 49338
• Chemspider ID: 34065
• KEGG ID: C14427
• Unique Ingredient Identifier: J76U6ZSI8D
• Wikipedia Title: Diflubenzuron

CALCULATED PROPERTIES

• Acid pKa: 6.3034077
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.5468915
• LogD (pH = 7.4): 2.537349
• Log P: 3.609642
• Molar Refractivity: 75.0717 cm^3
• Polarizability: 27.198536 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: 0.08 mg/L in water; DMSO: 12 g/100 g; Acetone 0.615 g/100 g; Methanol: 0.09 g/100 g

Safety Information

• Storage Warning: Corrosive
• RTECS: YS6200000
• European Hazard Symbols: Nature polluting (N)
• UN Number: 3077
• German water hazard class: 2
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 50/53
• Safety Statements: 60-61
• GHS Pictograms: GHS07; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H312-H400
• GHS Precautionary statements: P273-P280
• Personal Protective Equipment: Eyeshields, Gloves
• RID/ADR: UN 3077 9/PG 3

Product Information

• Grade: PESTANAL®, analytical standard
• Empirical Formula (Hill Notation): C14H9ClF2N2O2

DETAILS

Sigma Aldrich - 45446

Legal Information
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