(2-chloro-2-phenylacetyl)urea

• ChemBase ID: 235574
• Molecular Formular: C9H9ClN2O2
• Molecular Mass: 212.63296
• Monoisotopic Mass: 212.03525522
• SMILES: N(C(=O)C(c1ccccc1)Cl)C(=O)N
• Canonical SMILES: ClC(c1ccccc1)C(=O)NC(=O)N
• InChI: InChI=1S/C9H9ClN2O2/c10-7(8(13)12-9(11)14)6-4-2-1-3-5-6/h1-5,7H,(H3,11,12,13,14)
• InChIKey: LEJPVKTZROTWBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-chloro-2-phenylacetyl)urea
• IUPAC Traditional name: 2-chloro-2-phenylacetylurea
• Synonyms: N-(aminocarbonyl)-2-chloro-2-phenylacetamide

Database IDs

• CAS Number: 25395-28-2
• MDL Number: MFCD00053634
• PubChem SID: 164291484
• PubChem CID: 265950

CALCULATED PROPERTIES

• Acid pKa: 10.455299
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.0985429
• LogD (pH = 7.4): 1.0981699
• Log P: 1.0985477
• Molar Refractivity: 51.8196 cm^3
• Polarizability: 20.160234 Å^3
• Polar Surface Area: 72.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 170 - 172°C
• Hydrophobicity(logP): 1.687

Product Information

• Purity: 95%