ethyl 5-bromo-1-benzofuran-2-carboxylate

• ChemBase ID: 40907
• Molecular Formular: C11H9BrO3
• Molecular Mass: 269.09136
• Monoisotopic Mass: 267.97350615
• SMILES: c1(oc2c(c1)cc(cc2)Br)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cc2c(o1)ccc(c2)Br
• InChI: InChI=1S/C11H9BrO3/c1-2-14-11(13)10-6-7-5-8(12)3-4-9(7)15-10/h3-6H,2H2,1H3
• InChIKey: XLJWAHXKBCDQNP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-bromo-1-benzofuran-2-carboxylate
• IUPAC Traditional name: ethyl 5-bromo-1-benzofuran-2-carboxylate
• Synonyms: Ethyl(5-bromobenzofuran)-2-carboxylate; 5-Bromo-2-(ethoxycarbonyl)-1-benzofuran; Ethyl 5-bromobenzo[b]furan-2-carboxylate; Ethyl 5-bromo-1-benzofuran-2-carboxylate

Database IDs

• CAS Number: 84102-69-2
• MDL Number: MFCD02667598
• PubChem SID: 162045670
• PubChem CID: 735184

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.181408
• LogD (pH = 7.4): 3.181408
• Log P: 3.181408
• Molar Refractivity: 59.1733 cm^3
• Polarizability: 23.771505 Å^3
• Polar Surface Area: 39.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 60 - 62 °C; 60-62°C; 63-66°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%; 95%