6-(bromomethyl)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran

• ChemBase ID: 276164
• Molecular Formular: C12H15BrO2
• Molecular Mass: 271.1503
• Monoisotopic Mass: 270.02554172
• SMILES: c12c(cc(c(c2)CBr)OCC)CC(O1)C
• Canonical SMILES: CCOc1cc2CC(Oc2cc1CBr)C
• InChI: InChI=1S/C12H15BrO2/c1-3-14-11-5-9-4-8(2)15-12(9)6-10(11)7-13/h5-6,8H,3-4,7H2,1-2H3
• InChIKey: OFZWAQMHRKISHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(bromomethyl)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran
• IUPAC Traditional name: 6-(bromomethyl)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran
• Synonyms: 6-(bromomethyl)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran

Database IDs

• MDL Number: MFCD11180339
• PubChem SID: 164332074
• PubChem CID: 43141471

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.2439122
• LogD (pH = 7.4): 3.2439122
• Log P: 3.2439122
• Molar Refractivity: 64.3118 cm^3
• Polarizability: 24.607075 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 69 - 71°C
• Hydrophobicity(logP): 4.115

Product Information

• Purity: 95%