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

• ChemBase ID: 249308
• Molecular Formular: C9H8BrClN2O2
• Molecular Mass: 291.52902
• Monoisotopic Mass: 289.94576719
• SMILES: C(=O)(NC(=O)CCl)Nc1ccc(Br)cc1
• Canonical SMILES: ClCC(=O)NC(=O)Nc1ccc(cc1)Br
• InChI: InChI=1S/C9H8BrClN2O2/c10-6-1-3-7(4-2-6)12-9(15)13-8(14)5-11/h1-4H,5H2,(H2,12,13,14,15)
• InChIKey: DGMWFJYEDNCJDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-bromophenyl)-3-(2-chloroacetyl)urea
• IUPAC Traditional name: 1-(4-bromophenyl)-3-(2-chloroacetyl)urea
• Synonyms: N-{[(4-bromophenyl)amino]carbonyl}-2-chloroacetamide

Database IDs

• CAS Number: 13558-79-7
• MDL Number: MFCD06655693
• PubChem SID: 164305218
• PubChem CID: 4962265

CALCULATED PROPERTIES

• Acid pKa: 9.675986
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.1720867
• LogD (pH = 7.4): 2.1698475
• Log P: 2.1721153
• Molar Refractivity: 61.5396 cm^3
• Polarizability: 23.134178 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 228 - 230°C
• Hydrophobicity(logP): 3.379

Product Information

• Purity: 95%