(4-bromophenyl)urea

• ChemBase ID: 52300
• Molecular Formular: C7H7BrN2O
• Molecular Mass: 215.04728
• Monoisotopic Mass: 213.97417485
• SMILES: N(C(=O)N)c1ccc(cc1)Br
• Canonical SMILES: NC(=O)Nc1ccc(cc1)Br
• InChI: InChI=1S/C7H7BrN2O/c8-5-1-3-6(4-2-5)10-7(9)11/h1-4H,(H3,9,10,11)
• InChIKey: PFQUUCXMPUNRLA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-bromophenyl)urea
• IUPAC Traditional name: P-bromophenylurea
• Synonyms: 4-Bromophenylurea; N-(4-bromophenyl)urea; 4-Bromophenylurea; 4-溴苯基脲

Database IDs

• CAS Number: 1967-25-5
• MDL Number: MFCD00025428
• Beilstein Number: 2090140
• PubChem SID: 162057063
• PubChem CID: 16074

CALCULATED PROPERTIES

• Acid pKa: 13.705097
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 1.6461632
• LogD (pH = 7.4): 1.6461631
• Log P: 1.6461632
• Molar Refractivity: 47.2205 cm^3
• Polarizability: 17.402414 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 208 - 210°C; 225-227°C
• Hydrophobicity(logP): 2.01

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false; 否

Product Information

• Purity: 95%; 97%