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

• ChemBase ID: 234655
• Molecular Formular: C10H7BrO2
• Molecular Mass: 239.06538
• Monoisotopic Mass: 237.96294146
• SMILES: c1(oc2c(c1)cc(cc2)Br)C(=O)C
• Canonical SMILES: Brc1ccc2c(c1)cc(o2)C(=O)C
• InChI: InChI=1S/C10H7BrO2/c1-6(12)10-5-7-4-8(11)2-3-9(7)13-10/h2-5H,1H3
• InChIKey: YPIQPBGNNXXKNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-bromo-1-benzofuran-2-yl)ethan-1-one
• IUPAC Traditional name: 1-(5-bromo-1-benzofuran-2-yl)ethanone
• Synonyms: 1-(5-bromo-1-benzofuran-2-yl)ethanone; 2-Acetyl-5-bromobenzo[b]furan; 2-乙酰基-5-溴苯并[b]呋喃

Database IDs

• CAS Number: 38220-75-6
• MDL Number: MFCD00276737
• PubChem SID: 164290565
• PubChem CID: 705670

CALCULATED PROPERTIES

• Acid pKa: 14.239949
• 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: 21.203524 Å^3
• Polar Surface Area: 30.21 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 111 - 113°C
• Hydrophobicity(logP): 3.061

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 95%; 99%