6-(bromomethyl)-2,3-dihydro-1-benzofuran-2-one

• ChemBase ID: 261846
• Molecular Formular: C9H7BrO2
• Molecular Mass: 227.05468
• Monoisotopic Mass: 225.96294146
• SMILES: O1C(=O)Cc2c1cc(cc2)CBr
• Canonical SMILES: BrCc1ccc2c(c1)OC(=O)C2
• InChI: InChI=1S/C9H7BrO2/c10-5-6-1-2-7-4-9(11)12-8(7)3-6/h1-3H,4-5H2
• InChIKey: UDMRRIOGDZFSES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(bromomethyl)-2,3-dihydro-1-benzofuran-2-one
• IUPAC Traditional name: 6-(bromomethyl)-3H-1-benzofuran-2-one
• Synonyms: 6-(bromomethyl)-2,3-dihydro-1-benzofuran-2-one

Database IDs

• MDL Number: MFCD12913009
• PubChem SID: 164317756
• PubChem CID: 18187259

CALCULATED PROPERTIES

• Acid pKa: 11.243038
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.2143373
• LogD (pH = 7.4): 2.2142758
• Log P: 2.214338
• Molar Refractivity: 48.7047 cm^3
• Polarizability: 18.647469 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 159 - 161°C
• Hydrophobicity(logP): 2.129

Product Information

• Purity: 95%