2-bromo-1-(5-bromo-1-benzofuran-2-yl)ethan-1-one

• ChemBase ID: 92899
• Molecular Formular: C10H6Br2O2
• Molecular Mass: 317.96144
• Monoisotopic Mass: 315.87345343
• SMILES: o1c(cc2cc(ccc12)Br)C(=O)CBr
• Canonical SMILES: BrCC(=O)c1cc2c(o1)ccc(c2)Br
• InChI: InChI=1S/C10H6Br2O2/c11-5-8(13)10-4-6-3-7(12)1-2-9(6)14-10/h1-4H,5H2
• InChIKey: CWMRSJWOSLJADM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-1-(5-bromo-1-benzofuran-2-yl)ethan-1-one
• IUPAC Traditional name: 2-bromo-1-(5-bromo-1-benzofuran-2-yl)ethanone
• Synonyms: 2-bromo-1-(5-bromo-1-benzofuran-2-yl)-1-ethanone; 5-Bromo-2-bromoacetyl-1-benzofuran; 2-Bromo-(5-bromo-1-benzofuran-2-yl)ethan-1-one 97%

Database IDs

• CAS Number: 7039-76-1
• MDL Number: MFCD06658982
• PubChem SID: 162079597
• PubChem CID: 2795536

CALCULATED PROPERTIES

• Acid pKa: 13.641676
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.1016095
• LogD (pH = 7.4): 3.1016092
• Log P: 3.1016095
• Molar Refractivity: 60.5389 cm^3
• Polarizability: 24.122591 Å^3
• Polar Surface Area: 30.21 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 135-136°C

Safety Information

• Storage Warning: Corrosive

Product Information

• Purity: 97%