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

• ChemBase ID: 250068
• Molecular Formular: C10H6BrClO2
• Molecular Mass: 273.51044
• Monoisotopic Mass: 271.92396911
• SMILES: c1(oc2c(c1)cc(cc2)Cl)C(=O)CBr
• Canonical SMILES: BrCC(=O)c1cc2c(o1)ccc(c2)Cl
• InChI: InChI=1S/C10H6BrClO2/c11-5-8(13)10-4-6-3-7(12)1-2-9(6)14-10/h1-4H,5H2
• InChIKey: VPUBAVYOQQLHPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 7039-74-9
• MDL Number: MFCD00278195
• PubChem SID: 164305978
• PubChem CID: 4682857

CALCULATED PROPERTIES

• Acid pKa: 13.64372
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.9369016
• LogD (pH = 7.4): 2.9369013
• Log P: 2.9369016
• Molar Refractivity: 57.7209 cm^3
• Polarizability: 23.070744 Å^3
• Polar Surface Area: 30.21 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 168 - 170°C
• Hydrophobicity(logP): 3.164

Product Information

• Purity: 95%