(4-bromo-3-methylphenyl)urea

• ChemBase ID: 266403
• Molecular Formular: C8H9BrN2O
• Molecular Mass: 229.07386
• Monoisotopic Mass: 227.98982492
• SMILES: C(=O)(Nc1cc(c(cc1)Br)C)N
• Canonical SMILES: NC(=O)Nc1ccc(c(c1)C)Br
• InChI: InChI=1S/C8H9BrN2O/c1-5-4-6(11-8(10)12)2-3-7(5)9/h2-4H,1H3,(H3,10,11,12)
• InChIKey: CRGNBCADENCADB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-bromo-3-methylphenyl)urea
• IUPAC Traditional name: (3-methyl-4-bromophenyl)urea
• Synonyms: (4-bromo-3-methylphenyl)urea

Database IDs

• MDL Number: MFCD09815545
• PubChem SID: 164322313
• PubChem CID: 54210

CALCULATED PROPERTIES

• Acid pKa: 13.715563
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 2.1595848
• LogD (pH = 7.4): 2.1595845
• Log P: 2.1595848
• Molar Refractivity: 52.2617 cm^3
• Polarizability: 19.138922 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 185 - 187°C
• Hydrophobicity(logP): 2.509

Product Information

• Purity: 95%