methyl 5-(bromomethyl)-1-benzofuran-2-carboxylate

• ChemBase ID: 279243
• Molecular Formular: C11H9BrO3
• Molecular Mass: 269.09136
• Monoisotopic Mass: 267.97350615
• SMILES: c1(oc2c(c1)cc(cc2)CBr)C(=O)OC
• Canonical SMILES: COC(=O)c1cc2c(o1)ccc(c2)CBr
• InChI: InChI=1S/C11H9BrO3/c1-14-11(13)10-5-8-4-7(6-12)2-3-9(8)15-10/h2-5H,6H2,1H3
• InChIKey: AWCPGVQAHZGMBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-(bromomethyl)-1-benzofuran-2-carboxylate
• IUPAC Traditional name: methyl 5-(bromomethyl)-1-benzofuran-2-carboxylate
• Synonyms: methyl 5-(bromomethyl)-1-benzofuran-2-carboxylate

Database IDs

• MDL Number: MFCD20233634
• PubChem SID: 164335153
• PubChem CID: 13662977

CALCULATED PROPERTIES

• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.8285847
• LogD (pH = 7.4): 2.8285847
• Log P: 2.8285847
• Molar Refractivity: 59.6523 cm^3
• Polarizability: 23.67698 Å^3
• Polar Surface Area: 39.44 Å^2

PROPERTIES

Physical Property

• Melting Point: 108 - 110°C
• Hydrophobicity(logP): 3.453

Product Information

• Purity: 95%