1-bromo-3-chloro-5,5-dimethylimidazolidine-2,4-dione

• ChemBase ID: 74515
• Molecular Formular: C5H6BrClN2O2
• Molecular Mass: 241.47034
• Monoisotopic Mass: 239.93011712
• SMILES: N1(C(=O)N(Br)C(C1=O)(C)C)Cl
• Canonical SMILES: ClN1C(=O)N(C(C1=O)(C)C)Br
• InChI: InChI=1S/C5H6BrClN2O2/c1-5(2)3(10)8(7)4(11)9(5)6/h1-2H3
• InChIKey: PIEXCQIOSMOEOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-3-chloro-5,5-dimethylimidazolidine-2,4-dione
• IUPAC Traditional name: 1-bromo-3-chloro-5,5-dimethylimidazolidine-2,4-dione; bcdmh
• Synonyms: 1-Bromo-3-chloro-5,5-dimethylhydantoin; 1-Bromo-3-chloro-5,5-dimethylimidazolidine-2,4-dione

Database IDs

• CAS Number: 16079-88-2; 32718-18-6
• MDL Number: MFCD00037350
• PubChem SID: 162039434
• PubChem CID: 61828

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.2257916
• LogD (pH = 7.4): 1.2257916
• Log P: 1.2257916
• Molar Refractivity: 43.5248 cm^3
• Polarizability: 16.777567 Å^3
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 160.2-161.5°C

Product Information

• Purity: 95+%; 97%; 98%