ethyl 5-bromo-3-methyl-1-benzofuran-2-carboxylate

• ChemBase ID: 231326
• Molecular Formular: C12H11BrO3
• Molecular Mass: 283.11794
• Monoisotopic Mass: 281.98915621
• SMILES: c1(c(c2c(o1)ccc(c2)Br)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1oc2c(c1C)cc(cc2)Br
• InChI: InChI=1S/C12H11BrO3/c1-3-15-12(14)11-7(2)9-6-8(13)4-5-10(9)16-11/h4-6H,3H2,1-2H3
• InChIKey: WJZILNCGMYSKQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03965818
• PubChem SID: 164287236
• PubChem CID: 2388825

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.6948292
• LogD (pH = 7.4): 3.6948292
• Log P: 3.6948292
• Molar Refractivity: 64.2145 cm^3
• Polarizability: 25.519644 Å^3
• Polar Surface Area: 39.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 89 - 91°C
• Hydrophobicity(logP): 4.562

Product Information

• Purity: 95%