1-(5-bromo-7-methyl-1-benzofuran-2-yl)-2-methylpropan-1-one

• ChemBase ID: 247232
• Molecular Formular: C13H13BrO2
• Molecular Mass: 281.14512
• Monoisotopic Mass: 280.00989166
• SMILES: c1(oc2c(c1)cc(cc2C)Br)C(=O)C(C)C
• Canonical SMILES: Brc1cc2cc(oc2c(c1)C)C(=O)C(C)C
• InChI: InChI=1S/C13H13BrO2/c1-7(2)12(15)11-6-9-5-10(14)4-8(3)13(9)16-11/h4-7H,1-3H3
• InChIKey: NUTWBRCDCLZAAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-bromo-7-methyl-1-benzofuran-2-yl)-2-methylpropan-1-one
• IUPAC Traditional name: 1-(5-bromo-7-methyl-1-benzofuran-2-yl)-2-methylpropan-1-one
• Synonyms: 1-(5-bromo-7-methyl-1-benzofuran-2-yl)-2-methylpropan-1-one

Database IDs

• MDL Number: MFCD21233662
• PubChem SID: 164303142
• PubChem CID: 65428415

CALCULATED PROPERTIES

• Acid pKa: 15.482064
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.135714
• LogD (pH = 7.4): 4.135714
• Log P: 4.135714
• Molar Refractivity: 67.0448 cm^3
• Polarizability: 26.607435 Å^3
• Polar Surface Area: 30.21 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 69 - 71°C
• Hydrophobicity(logP): 4.398

Product Information

• Purity: 95%