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

• ChemBase ID: 231328
• Molecular Formular: C12H11BrO3
• Molecular Mass: 283.11794
• Monoisotopic Mass: 281.98915621
• SMILES: c1(c(c2c(o1)cccc2)CBr)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1oc2c(c1CBr)cccc2
• InChI: InChI=1S/C12H11BrO3/c1-2-15-12(14)11-9(7-13)8-5-3-4-6-10(8)16-11/h3-6H,2,7H2,1H3
• InChIKey: AHTASHQCOAXTTF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 29115-34-2
• MDL Number: MFCD00857861
• PubChem SID: 164287238
• PubChem CID: 2317225

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: 25.497932 Å^3
• Polar Surface Area: 39.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 77 - 79°C
• Hydrophobicity(logP): 3.982

Product Information

• Purity: 95%