(4-phenylphenyl)urea

• ChemBase ID: 274725
• Molecular Formular: C13H12N2O
• Molecular Mass: 212.24718
• Monoisotopic Mass: 212.09496301
• SMILES: C(=O)(Nc1ccc(c2ccccc2)cc1)N
• Canonical SMILES: NC(=O)Nc1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C13H12N2O/c14-13(16)15-12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-9H,(H3,14,15,16)
• InChIKey: FAVOSJNIJZMFAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-phenylphenyl)urea
• IUPAC Traditional name: 4-phenylphenylurea
• Synonyms: (4-phenylphenyl)urea

Database IDs

• MDL Number: MFCD02380024
• PubChem SID: 164330635
• PubChem CID: 83278

CALCULATED PROPERTIES

• Acid pKa: 13.729017
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 2.524636
• LogD (pH = 7.4): 2.5246358
• Log P: 2.524636
• Molar Refractivity: 64.7339 cm^3
• Polarizability: 25.495493 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 194 - 196°C
• Hydrophobicity(logP): 2.733

Product Information

• Purity: 95%