ethyl 2-(5-bromo-1-benzofuran-3-yl)acetate

• ChemBase ID: 63838
• Molecular Formular: C12H11BrO3
• Molecular Mass: 283.11794
• Monoisotopic Mass: 281.98915621
• SMILES: c1(c2c(oc1)ccc(c2)Br)CC(=O)OCC
• Canonical SMILES: CCOC(=O)Cc1coc2c1cc(Br)cc2
• InChI: InChI=1S/C12H11BrO3/c1-2-15-12(14)5-8-7-16-11-4-3-9(13)6-10(8)11/h3-4,6-7H,2,5H2,1H3
• InChIKey: NWCIURORZMAWNA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(5-bromo-1-benzofuran-3-yl)acetate
• IUPAC Traditional name: ethyl 2-(5-bromo-1-benzofuran-3-yl)acetate
• Synonyms: Ethyl 2-(5-bromobenzofuran-3-yl)acetate

Database IDs

• CAS Number: 200204-85-9
• MDL Number: MFCD09878709
• PubChem SID: 162029577
• PubChem CID: 37818382

CALCULATED PROPERTIES

• Acid pKa: 19.752714
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.041572
• LogD (pH = 7.4): 3.041572
• Log P: 3.041572
• Molar Refractivity: 63.3472 cm^3
• Polarizability: 25.602957 Å^3
• Polar Surface Area: 39.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95+%; 98%