5-bromo-2,3-dihydro-1H-1,3-benzodiazol-2-one

• ChemBase ID: 66641
• Molecular Formular: C7H5BrN2O
• Molecular Mass: 213.0314
• Monoisotopic Mass: 211.95852479
• SMILES: c1(=O)[nH]c2c([nH]1)ccc(c2)Br
• Canonical SMILES: Brc1ccc2c(c1)[nH]c(=O)[nH]2
• InChI: InChI=1S/C7H5BrN2O/c8-4-1-2-5-6(3-4)10-7(11)9-5/h1-3H,(H2,9,10,11)
• InChIKey: VWIGEYVTDXNDHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2,3-dihydro-1H-1,3-benzodiazol-2-one
• IUPAC Traditional name: 5-bromo-1,3-dihydro-1,3-benzodiazol-2-one
• Synonyms: 5-Bromo-1,3-dihydrobenzoimidazol-2-one; 5-Bromo-2,3-dihydro-2-oxo-1H-benzimidazole; 5-Bromo-1,3-dihydro-2H-benzimidazol-2-one

Database IDs

• CAS Number: 39513-26-3
• MDL Number: MFCD01893032
• PubChem SID: 162032378
• PubChem CID: 12228060

CALCULATED PROPERTIES

• Acid pKa: 12.652426
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 1.9141619
• LogD (pH = 7.4): 1.9141597
• Log P: 1.9141619
• Molar Refractivity: 47.6176 cm^3
• Polarizability: 16.703362 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant/Store under Argon; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%