3-(2-chloroacetyl)-1-(2-fluorophenyl)urea

• ChemBase ID: 240172
• Molecular Formular: C9H8ClFN2O2
• Molecular Mass: 230.6234232
• Monoisotopic Mass: 230.02583341
• SMILES: C(=O)(NC(=O)CCl)Nc1c(F)cccc1
• Canonical SMILES: ClCC(=O)NC(=O)Nc1ccccc1F
• InChI: InChI=1S/C9H8ClFN2O2/c10-5-8(14)13-9(15)12-7-4-2-1-3-6(7)11/h1-4H,5H2,(H2,12,13,14,15)
• InChIKey: PIHDYGGFNFGFRP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-chloroacetyl)-1-(2-fluorophenyl)urea
• IUPAC Traditional name: 3-(2-chloroacetyl)-1-(2-fluorophenyl)urea
• Synonyms: 2-chloro-N-{[(2-fluorophenyl)amino]carbonyl}acetamide

Database IDs

• MDL Number: MFCD06358628
• PubChem SID: 164296082
• PubChem CID: 2517584

CALCULATED PROPERTIES

• Acid pKa: 9.652867
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.5460346
• LogD (pH = 7.4): 1.5436765
• Log P: 1.5460647
• Molar Refractivity: 54.1332 cm^3
• Polarizability: 19.945507 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 192 - 194°C
• Hydrophobicity(logP): 2.209

Product Information

• Purity: 95%