methyl 6-bromo-1,2-benzoxazole-3-carboxylate

• ChemBase ID: 294813
• Molecular Formular: C9H6BrNO3
• Molecular Mass: 256.05284
• Monoisotopic Mass: 254.95310506
• SMILES: COC(=O)c1noc2c1ccc(Br)c2
• Canonical SMILES: COC(=O)c1noc2c1ccc(c2)Br
• InChI: InChI=1S/C9H6BrNO3/c1-13-9(12)8-6-3-2-5(10)4-7(6)14-11-8/h2-4H,1H3
• InChIKey: OAHWOZBMLUMQBM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 6-bromo-1,2-benzoxazole-3-carboxylate
• IUPAC Traditional name: methyl 6-bromo-1,2-benzoxazole-3-carboxylate
• Synonyms: Methyl 6-bromobenzo[d]isoxazole-3-carboxylate

Database IDs

• CAS Number: 1123169-23-2
• MDL Number: MFCD11858439
• PubChem SID: 180680344
• PubChem CID: 71463788

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.314749
• LogD (pH = 7.4): 2.314749
• Log P: 2.314749
• Molar Refractivity: 53.1038 cm^3
• Polarizability: 21.167316 Å^3
• Polar Surface Area: 52.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%