4-bromo-6-chloro-2H-1,3-benzodiazol-2-one

• ChemBase ID: 291070
• Molecular Formular: C7H2BrClN2O
• Molecular Mass: 245.46058
• Monoisotopic Mass: 243.90390237
• SMILES: O=C1N=c2c(=N1)c(Br)cc(Cl)c2
• Canonical SMILES: Clc1cc2=NC(=O)N=c2c(c1)Br
• InChI: InChI=1S/C7H2BrClN2O/c8-4-1-3(9)2-5-6(4)11-7(12)10-5/h1-2H
• InChIKey: UYKXWFZVGDLZDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-6-chloro-2H-1,3-benzodiazol-2-one
• IUPAC Traditional name: 4-bromo-6-chloro-1,3-benzodiazol-2-one
• Synonyms: 4-Bromo-6-chloro-2H-benzo[d]imidazol-2-one

Database IDs

• CAS Number: 1035390-48-7
• MDL Number: MFCD15143564
• PubChem SID: 180676601
• PubChem CID: 53405401

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.9139915
• LogD (pH = 7.4): 1.9139915
• Log P: 1.9139915
• Molar Refractivity: 50.5613 cm^3
• Polarizability: 18.076246 Å^3
• Polar Surface Area: 41.79 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%