2-bromo-1-(3-methyl-1-benzofuran-2-yl)ethan-1-one

• ChemBase ID: 114880
• Molecular Formular: C11H9BrO2
• Molecular Mass: 253.09196
• Monoisotopic Mass: 251.97859153
• SMILES: c1(oc2c(c1C)cccc2)C(=O)CBr
• Canonical SMILES: BrCC(=O)c1oc2c(c1C)cccc2
• InChI: InChI=1S/C11H9BrO2/c1-7-8-4-2-3-5-10(8)14-11(7)9(13)6-12/h2-5H,6H2,1H3
• InChIKey: JXQIYMVMYGFMFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-1-(3-methyl-1-benzofuran-2-yl)ethan-1-one
• IUPAC Traditional name: 2-bromo-1-(3-methyl-1-benzofuran-2-yl)ethanone
• Synonyms: 2-Bromo-1-(3-methyl-benzofuran-2-yl)-ethanone; 2-bromo-1-(3-methyl-1-benzofuran-2-yl)ethanone

Database IDs

• CAS Number: 67382-14-3
• MDL Number: MFCD06357443
• PubChem SID: 162100334
• PubChem CID: 3848213

CALCULATED PROPERTIES

• Acid pKa: 13.934791
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.8462784
• LogD (pH = 7.4): 2.8462782
• Log P: 2.8462784
• Molar Refractivity: 57.9573 cm^3
• Polarizability: 22.862823 Å^3
• Polar Surface Area: 30.21 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 110 - 112°C
• Partition Coefficient: 2.467
• Hydrophobicity(logP): 2.893

Product Information

• Purity: 95%; 95+%