ethyl 5-bromo-1,2-benzoxazole-3-carboxylate

• ChemBase ID: 798959
• Molecular Formular: C10H8BrNO3
• Molecular Mass: 270.07942
• Monoisotopic Mass: 268.96875512
• SMILES: c12onc(c1cc(cc2)Br)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1noc2c1cc(Br)cc2
• InChI: InChI=1S/C10H8BrNO3/c1-2-14-10(13)9-7-5-6(11)3-4-8(7)15-12-9/h3-5H,2H2,1H3
• InChIKey: MUPVRXDZBSEYKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-bromo-1,2-benzoxazole-3-carboxylate
• IUPAC Traditional name: ethyl 5-bromo-1,2-benzoxazole-3-carboxylate
• Synonyms: 5-bromo-1,2-benzisoxazole-3-carboxylic acid ethyl ester

Database IDs

• CAS Number: 668969-70-8

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: 22.976528 Å^3
• Polar Surface Area: 52.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%