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

• ChemBase ID: 262336
• Molecular Formular: C12H11BrO3
• Molecular Mass: 283.11794
• Monoisotopic Mass: 281.98915621
• SMILES: c1(oc2c(c1)cc(cc2)CBr)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cc2c(o1)ccc(c2)CBr
• InChI: InChI=1S/C12H11BrO3/c1-2-15-12(14)11-6-9-5-8(7-13)3-4-10(9)16-11/h3-6H,2,7H2,1H3
• InChIKey: HZGYURXSRYVWIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12913137
• PubChem SID: 164318246
• PubChem CID: 15675414

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: 25.496695 Å^3
• Polar Surface Area: 39.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.982

Product Information

• Purity: 95%