methyl 5-bromo-2-oxo-2,3-dihydro-1,3-benzoxazole-7-carboxylate

• ChemBase ID: 51249
• Molecular Formular: C9H6BrNO4
• Molecular Mass: 272.05224
• Monoisotopic Mass: 270.94801968
• SMILES: c1(c2c([nH]c(=O)o2)cc(c1)Br)C(=O)OC
• Canonical SMILES: COC(=O)c1cc(Br)cc2c1oc(=O)[nH]2
• InChI: InChI=1S/C9H6BrNO4/c1-14-8(12)5-2-4(10)3-6-7(5)15-9(13)11-6/h2-3H,1H3,(H,11,13)
• InChIKey: BEDHRJIQJQSKFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-bromo-2-oxo-2,3-dihydro-1,3-benzoxazole-7-carboxylate
• IUPAC Traditional name: methyl 5-bromo-2-oxo-3H-1,3-benzoxazole-7-carboxylate
• Synonyms: Methyl 5-bromo-2-oxo-2,3-dihydro-1,3-benzoxazole-7-carboxylate

Database IDs

• MDL Number: MFCD16140296
• PubChem SID: 162056012
• PubChem CID: 50853209

CALCULATED PROPERTIES

• Acid pKa: 9.30018
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1037908
• LogD (pH = 7.4): 2.0986974
• Log P: 2.1038563
• Molar Refractivity: 55.9123 cm^3
• Polarizability: 20.85429 Å^3
• Polar Surface Area: 64.63 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 240 - 242 °C; 240-242°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%