ethyl 5-bromo-3-(bromomethyl)-1-benzofuran-2-carboxylate

• ChemBase ID: 231329
• Molecular Formular: C12H10Br2O3
• Molecular Mass: 362.014
• Monoisotopic Mass: 359.89966818
• SMILES: c1(c(c2c(o1)ccc(c2)Br)CBr)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1oc2c(c1CBr)cc(cc2)Br
• InChI: InChI=1S/C12H10Br2O3/c1-2-16-12(15)11-9(6-13)8-5-7(14)3-4-10(8)17-11/h3-5H,2,6H2,1H3
• InChIKey: IJNRHLPIIQOQNF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-bromo-3-(bromomethyl)-1-benzofuran-2-carboxylate
• IUPAC Traditional name: ethyl 5-bromo-3-(bromomethyl)-1-benzofuran-2-carboxylate
• Synonyms: 5-Bromo-3-bromomethyl-benzofuran-2-carboxylic acid ethyl ester

Database IDs

• MDL Number: MFCD03965823
• PubChem SID: 164287239
• PubChem CID: 2388836

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.9541452
• LogD (pH = 7.4): 3.9541452
• Log P: 3.9541452
• Molar Refractivity: 72.0237 cm^3
• Polarizability: 28.48993 Å^3
• Polar Surface Area: 39.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 132 - 134°C
• Hydrophobicity(logP): 4.845

Product Information

• Purity: 95%