5-bromo-7-fluoro-2,3-dihydro-1-benzofuran-3-one

• ChemBase ID: 240874
• Molecular Formular: C8H4BrFO2
• Molecular Mass: 231.0185632
• Monoisotopic Mass: 229.93786959
• SMILES: c12c(OCC1=O)c(cc(c2)Br)F
• Canonical SMILES: Brc1cc(F)c2c(c1)C(=O)CO2
• InChI: InChI=1S/C8H4BrFO2/c9-4-1-5-7(11)3-12-8(5)6(10)2-4/h1-2H,3H2
• InChIKey: ZONQHBBLYAMHSA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-7-fluoro-2,3-dihydro-1-benzofuran-3-one
• IUPAC Traditional name: 5-bromo-7-fluoro-2H-1-benzofuran-3-one
• Synonyms: 5-bromo-7-fluoro-2,3-dihydro-1-benzofuran-3-one

Database IDs

• MDL Number: MFCD12187649
• PubChem SID: 164296784
• PubChem CID: 43511768

CALCULATED PROPERTIES

• Acid pKa: 7.731258
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.9834666
• LogD (pH = 7.4): 1.8200351
• Log P: 1.9860057
• Molar Refractivity: 44.2041 cm^3
• Polarizability: 16.808107 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 102 - 104°C
• Hydrophobicity(logP): 2.42

Product Information

• Purity: 95%