2-bromo-1-(2,3-dihydro-1-benzofuran-5-yl)ethan-1-one

• ChemBase ID: 252655
• Molecular Formular: C10H9BrO2
• Molecular Mass: 241.08126
• Monoisotopic Mass: 239.97859153
• SMILES: c1(cc2c(OCC2)cc1)C(=O)CBr
• Canonical SMILES: BrCC(=O)c1ccc2c(c1)CCO2
• InChI: InChI=1S/C10H9BrO2/c11-6-9(12)7-1-2-10-8(5-7)3-4-13-10/h1-2,5H,3-4,6H2
• InChIKey: CZRHIPGIDWESKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-1-(2,3-dihydro-1-benzofuran-5-yl)ethan-1-one
• IUPAC Traditional name: 2-bromo-1-(2,3-dihydro-1-benzofuran-5-yl)ethanone
• Synonyms: 2-bromo-1-(2,3-dihydro-1-benzofuran-5-yl)ethanone

Database IDs

• CAS Number: 151427-19-9
• MDL Number: MFCD08444468
• PubChem SID: 164308565
• PubChem CID: 10105727

CALCULATED PROPERTIES

• Acid pKa: 15.689019
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.1359496
• LogD (pH = 7.4): 2.1359496
• Log P: 2.1359496
• Molar Refractivity: 53.9703 cm^3
• Polarizability: 20.37719 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 72 - 74°C
• Hydrophobicity(logP): 2.189

Product Information

• Purity: 95%