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

• ChemBase ID: 294768
• Molecular Formular: C10H8BrNO3
• Molecular Mass: 270.07942
• Monoisotopic Mass: 268.96875512
• SMILES: O=C(c1noc2cc(Br)ccc12)OCC
• Canonical SMILES: CCOC(=O)c1noc2c1ccc(c2)Br
• InChI: InChI=1S/C10H8BrNO3/c1-2-14-10(13)9-7-4-3-6(11)5-8(7)15-12-9/h3-5H,2H2,1H3
• InChIKey: ADEQGMXEHRCMKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 651780-27-7
• MDL Number: MFCD11045248
• PubChem SID: 180680299
• PubChem CID: 53401270

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.671557
• LogD (pH = 7.4): 2.671557
• Log P: 2.671557
• Molar Refractivity: 57.8524 cm^3
• Polarizability: 22.976831 Å^3
• Polar Surface Area: 52.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%