5-bromo-4,5,6,7-tetrahydro-2,1,3-benzoxadiazol-4-one

• ChemBase ID: 77611
• Molecular Formular: C6H5BrN2O2
• Molecular Mass: 217.0201
• Monoisotopic Mass: 215.95343941
• SMILES: o1nc2CCC(C(=O)c2n1)Br
• Canonical SMILES: BrC1CCc2c(C1=O)non2
• InChI: InChI=1S/C6H5BrN2O2/c7-3-1-2-4-5(6(3)10)9-11-8-4/h3H,1-2H2
• InChIKey: RLBJBTYYLDXIHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-4,5,6,7-tetrahydro-2,1,3-benzoxadiazol-4-one
• IUPAC Traditional name: 5-bromo-6,7-dihydro-5H-2,1,3-benzoxadiazol-4-one
• Synonyms: 5-Bromo-4,5,6,7-tetrahydrobenzofurazan-4-one; 5-bromo-4,5,6,7-tetrahydro-2,1,3-benzoxadiazol-4-one

Database IDs

• CAS Number: 300574-36-1
• MDL Number: MFCD00168437
• PubChem SID: 162042483
• PubChem CID: 572916

CALCULATED PROPERTIES

• Acid pKa: 12.760491
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.79875743
• LogD (pH = 7.4): 0.7987555
• Log P: 0.79875743
• Molar Refractivity: 41.4282 cm^3
• Polarizability: 15.285625 Å^3
• Polar Surface Area: 55.99 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 65-68°C

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 97%