(3-bromophenyl)urea

• ChemBase ID: 260430
• Molecular Formular: C7H7BrN2O
• Molecular Mass: 215.04728
• Monoisotopic Mass: 213.97417485
• SMILES: C(=O)(Nc1cc(Br)ccc1)N
• Canonical SMILES: NC(=O)Nc1cccc(c1)Br
• InChI: InChI=1S/C7H7BrN2O/c8-5-2-1-3-6(4-5)10-7(9)11/h1-4H,(H3,9,10,11)
• InChIKey: DHMRSMNEKFDABI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-bromophenyl)urea
• IUPAC Traditional name: M-bromophenylurea
• Synonyms: 3-Bromophenylurea; (3-bromophenyl)urea; 3-溴苯基脲

Database IDs

• CAS Number: 2989-98-2
• EC Number: 000-000-0
• MDL Number: MFCD00041317
• Beilstein Number: 2718463
• PubChem SID: 164316340
• PubChem CID: 18129

CALCULATED PROPERTIES

• Acid pKa: 13.484931
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 1.6461632
• LogD (pH = 7.4): 1.646163
• Log P: 1.6461632
• Molar Refractivity: 47.2205 cm^3
• Polarizability: 17.402676 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 164 - 166°C; 166-168°C
• Hydrophobicity(logP): 2.01

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 95%; 97%