3-(2-bromophenyl)-1-(4-chlorophenyl)urea

• ChemBase ID: 263725
• Molecular Formular: C13H10BrClN2O
• Molecular Mass: 325.5883
• Monoisotopic Mass: 323.96650263
• SMILES: C(=O)(Nc1c(Br)cccc1)Nc1ccc(Cl)cc1
• Canonical SMILES: O=C(Nc1ccccc1Br)Nc1ccc(cc1)Cl
• InChI: InChI=1S/C13H10BrClN2O/c14-11-3-1-2-4-12(11)17-13(18)16-10-7-5-9(15)6-8-10/h1-8H,(H2,16,17,18)
• InChIKey: DEGYMMIWUNLOAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-bromophenyl)-1-(4-chlorophenyl)urea
• IUPAC Traditional name: 3-(2-bromophenyl)-1-(4-chlorophenyl)urea
• Synonyms: 3-(2-bromophenyl)-1-(4-chlorophenyl)urea

Database IDs

• MDL Number: MFCD00560440
• PubChem SID: 164319635
• PubChem CID: 781159

CALCULATED PROPERTIES

• Acid pKa: 10.988135
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 4.4914513
• LogD (pH = 7.4): 4.491346
• Log P: 4.4914527
• Molar Refractivity: 78.4804 cm^3
• Polarizability: 28.769083 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 222 - 224°C
• Hydrophobicity(logP): 4.434

Product Information

• Purity: 95%