3-benzyl-1-(4-chloro-2-fluorophenyl)urea

• ChemBase ID: 300972
• Molecular Formular: C14H12ClFN2O
• Molecular Mass: 278.7092832
• Monoisotopic Mass: 278.06221891
• SMILES: c1ccc(cc1)CNC(=O)Nc1ccc(cc1F)Cl
• Canonical SMILES: O=C(Nc1ccc(cc1F)Cl)NCc1ccccc1
• InChI: InChI=1S/C14H12ClFN2O/c15-11-6-7-13(12(16)8-11)18-14(19)17-9-10-4-2-1-3-5-10/h1-8H,9H2,(H2,17,18,19)
• InChIKey: ICDQZQDDTMMRDP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-benzyl-1-(4-chloro-2-fluorophenyl)urea
• IUPAC Traditional name: 3-benzyl-1-(4-chloro-2-fluorophenyl)urea
• Synonyms: 1-Benzyl-3-(4-chloro-2-fluorophenyl)urea

Database IDs

• MDL Number: MFCD22683093

CALCULATED PROPERTIES

• Acid pKa: 11.505237
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 3.5723062
• LogD (pH = 7.4): 3.572274
• Log P: 3.5723064
• Molar Refractivity: 74.1282 cm^3
• Polarizability: 27.491592 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501

Product Information

• Purity: 95%