ethyl 2-(bromomethyl)-1-benzofuran-3-carboxylate

• ChemBase ID: 266047
• Molecular Formular: C12H11BrO3
• Molecular Mass: 283.11794
• Monoisotopic Mass: 281.98915621
• SMILES: c1(c(oc2c1cccc2)CBr)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1c(CBr)oc2c1cccc2
• InChI: InChI=1S/C12H11BrO3/c1-2-15-12(14)11-8-5-3-4-6-9(8)16-10(11)7-13/h3-6H,2,7H2,1H3
• InChIKey: XTSDPFUKARXKDY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(bromomethyl)-1-benzofuran-3-carboxylate
• IUPAC Traditional name: ethyl 2-(bromomethyl)-1-benzofuran-3-carboxylate
• Synonyms: ethyl 2-(bromomethyl)-1-benzofuran-3-carboxylate

Database IDs

• MDL Number: MFCD15209575
• PubChem SID: 164321957
• PubChem CID: 47002572

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.1853926
• LogD (pH = 7.4): 3.1853926
• Log P: 3.1853926
• Molar Refractivity: 64.4009 cm^3
• Polarizability: 25.496815 Å^3
• Polar Surface Area: 39.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 84 - 86°C
• Hydrophobicity(logP): 3.982

Product Information

• Purity: 95%