(1-phenylethyl)urea

• ChemBase ID: 254227
• Molecular Formular: C9H12N2O
• Molecular Mass: 164.20438
• Monoisotopic Mass: 164.09496301
• SMILES: C(=O)(NC(c1ccccc1)C)N
• Canonical SMILES: CC(c1ccccc1)NC(=O)N
• InChI: InChI=1S/C9H12N2O/c1-7(11-9(10)12)8-5-3-2-4-6-8/h2-7H,1H3,(H3,10,11,12)
• InChIKey: ALVBVEKNACPPAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-phenylethyl)urea
• IUPAC Traditional name: 1-phenylethylurea
• Synonyms: N-(1-phenylethyl)urea

Database IDs

• MDL Number: MFCD00014792
• PubChem SID: 164310137
• PubChem CID: 98309

CALCULATED PROPERTIES

• Acid pKa: 15.360784
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 1.0008904
• LogD (pH = 7.4): 1.0008904
• Log P: 1.0008904
• Molar Refractivity: 47.0707 cm^3
• Polarizability: 18.190958 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 121 - 123°C
• Hydrophobicity(logP): 1.043

Product Information

• Purity: 95%