1,3-bis(2-bromophenyl)urea

• ChemBase ID: 87035
• Molecular Formular: C13H10Br2N2O
• Molecular Mass: 370.0393
• Monoisotopic Mass: 367.91598695
• SMILES: N(c1c(cccc1)Br)C(=O)Nc1ccccc1Br
• Canonical SMILES: O=C(Nc1ccccc1Br)Nc1ccccc1Br
• InChI: InChI=1S/C13H10Br2N2O/c14-9-5-1-3-7-11(9)16-13(18)17-12-8-4-2-6-10(12)15/h1-8H,(H2,16,17,18)
• InChIKey: KGIPPUCGBSFACI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-bis(2-bromophenyl)urea
• IUPAC Traditional name: 1,3-bis(2-bromophenyl)urea
• Synonyms: N,N'-di(2-bromophenyl)urea

Database IDs

• CAS Number: 175278-34-9
• MDL Number: MFCD00221475
• PubChem SID: 162074151
• PubChem CID: 2747578

CALCULATED PROPERTIES

• Acid pKa: 10.753667
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 4.656158
• LogD (pH = 7.4): 4.6559777
• Log P: 4.6561604
• Molar Refractivity: 81.2984 cm^3
• Polarizability: 29.792305 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%