3-(2-chloroacetyl)-1-phenylurea

• ChemBase ID: 250162
• Molecular Formular: C9H9ClN2O2
• Molecular Mass: 212.63296
• Monoisotopic Mass: 212.03525522
• SMILES: C(=O)(NC(=O)CCl)Nc1ccccc1
• Canonical SMILES: ClCC(=O)NC(=O)Nc1ccccc1
• InChI: InChI=1S/C9H9ClN2O2/c10-6-8(13)12-9(14)11-7-4-2-1-3-5-7/h1-5H,6H2,(H2,11,12,13,14)
• InChIKey: WYESSOGZWOBKGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-chloroacetyl)-1-phenylurea
• IUPAC Traditional name: 3-(2-chloroacetyl)-1-phenylurea
• Synonyms: N-(anilinocarbonyl)-2-chloroacetamide

Database IDs

• CAS Number: 4791-23-5
• MDL Number: MFCD00485528
• PubChem SID: 164306072
• PubChem CID: 10976790

CALCULATED PROPERTIES

• Acid pKa: 9.925813
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.4033467
• LogD (pH = 7.4): 1.4020854
• Log P: 1.4033628
• Molar Refractivity: 53.9168 cm^3
• Polarizability: 20.150347 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 161 - 163°C
• Hydrophobicity(logP): 2.214

Product Information

• Purity: 95%