1-benzyl-3-(2-fluoro-4-methylphenyl)urea

• ChemBase ID: 300666
• Molecular Formular: C15H15FN2O
• Molecular Mass: 258.2908032
• Monoisotopic Mass: 258.11684133
• SMILES: Cc1ccc(c(c1)F)NC(=O)NCc1ccccc1
• Canonical SMILES: O=C(Nc1ccc(cc1F)C)NCc1ccccc1
• InChI: InChI=1S/C15H15FN2O/c1-11-7-8-14(13(16)9-11)18-15(19)17-10-12-5-3-2-4-6-12/h2-9H,10H2,1H3,(H2,17,18,19)
• InChIKey: HXSKMMOOKSSPCF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD22683069

CALCULATED PROPERTIES

• Acid pKa: 11.650653
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 3.4816828
• LogD (pH = 7.4): 3.48166
• Log P: 3.4816833
• Molar Refractivity: 74.3646 cm^3
• Polarizability: 27.352074 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%