(2-bromophenyl)urea

• ChemBase ID: 53000
• Molecular Formular: C7H7BrN2O
• Molecular Mass: 215.04728
• Monoisotopic Mass: 213.97417485
• SMILES: c1cccc(c1NC(=O)N)Br
• Canonical SMILES: NC(=O)Nc1ccccc1Br
• InChI: InChI=1S/C7H7BrN2O/c8-5-3-1-2-4-6(5)10-7(9)11/h1-4H,(H3,9,10,11)
• InChIKey: QXEDXIJDCOADGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-bromophenyl)urea
• IUPAC Traditional name: 2-bromophenylurea
• Synonyms: 1-(2-Bromophenyl)urea; (2-bromophenyl)urea

Database IDs

• CAS Number: 13114-90-4
• MDL Number: MFCD00041315
• PubChem SID: 162057763
• PubChem CID: 139386

CALCULATED PROPERTIES

• Acid pKa: 12.538681
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 1.6461632
• LogD (pH = 7.4): 1.6461602
• Log P: 1.6461632
• Molar Refractivity: 47.2205 cm^3
• Polarizability: 17.407043 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 199 - 201°C
• Hydrophobicity(logP): 1.45

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%