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

• ChemBase ID: 42904
• Molecular Formular: C10H7BrO2
• Molecular Mass: 239.06538
• Monoisotopic Mass: 237.96294146
• SMILES: c1(c(c2c(o1)cccc2)Br)C(=O)C
• Canonical SMILES: CC(=O)c1oc2c(c1Br)cccc2
• InChI: InChI=1S/C10H7BrO2/c1-6(12)10-9(11)7-4-2-3-5-8(7)13-10/h2-5H,1H3
• InChIKey: QADCPIOQDOBMKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 99661-02-6
• MDL Number: MFCD09972223
• PubChem SID: 162047667
• PubChem CID: 13509846

CALCULATED PROPERTIES

• Acid pKa: 13.820933
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.3787706
• LogD (pH = 7.4): 2.3787704
• Log P: 2.3787706
• Molar Refractivity: 52.8022 cm^3
• Polarizability: 21.2161 Å^3
• Polar Surface Area: 30.21 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 89 - 91 °C; 89-91°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%