1-(1-benzofuran-5-yl)-2-bromoethan-1-one

• ChemBase ID: 77270
• Molecular Formular: C10H7BrO2
• Molecular Mass: 239.06538
• Monoisotopic Mass: 237.96294146
• SMILES: o1c2c(cc(cc2)C(=O)CBr)cc1
• Canonical SMILES: BrCC(=O)c1ccc2c(c1)cco2
• InChI: InChI=1S/C10H7BrO2/c11-6-9(12)7-1-2-10-8(5-7)3-4-13-10/h1-5H,6H2
• InChIKey: KRXJQVYCIGDILC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-benzofuran-5-yl)-2-bromoethan-1-one
• IUPAC Traditional name: 1-(1-benzofuran-5-yl)-2-bromoethanone
• Synonyms: 1-(1-benzofuran-5-yl)-2-bromo-1-ethanone; 1-(1-Benzofuran-5-yl)-2-bromoethan-1-one; 5-(Bromoacetyl)benzo[b]furan

Database IDs

• CAS Number: 844891-02-7
• MDL Number: MFCD06658969
• PubChem SID: 162042143
• PubChem CID: 2795178

CALCULATED PROPERTIES

• Acid pKa: 15.382013
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.4128559
• LogD (pH = 7.4): 2.4128559
• Log P: 2.4128559
• Molar Refractivity: 53.0386 cm^3
• Polarizability: 21.104916 Å^3
• Polar Surface Area: 30.21 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 76-77°C

Safety Information

• Storage Warning: Corrosive

Product Information

• Purity: 97%