6-bromo-4-fluoro-2,3-dihydro-1H-inden-1-one

• ChemBase ID: 269570
• Molecular Formular: C9H6BrFO
• Molecular Mass: 229.0457432
• Monoisotopic Mass: 227.95860503
• SMILES: c12c(c(cc(c2)Br)F)CCC1=O
• Canonical SMILES: Brc1cc(F)c2c(c1)C(=O)CC2
• InChI: InChI=1S/C9H6BrFO/c10-5-3-7-6(8(11)4-5)1-2-9(7)12/h3-4H,1-2H2
• InChIKey: FVPXVDTWEBFLLE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-4-fluoro-2,3-dihydro-1H-inden-1-one
• IUPAC Traditional name: 6-bromo-4-fluoro-2,3-dihydroinden-1-one
• Synonyms: 6-bromo-4-fluoro-2,3-dihydro-1H-inden-1-one

Database IDs

• MDL Number: MFCD14654077
• PubChem SID: 164325480
• PubChem CID: 50989426

CALCULATED PROPERTIES

• Acid pKa: 15.161529
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.7480106
• LogD (pH = 7.4): 2.7480106
• Log P: 2.7480106
• Molar Refractivity: 47.5649 cm^3
• Polarizability: 17.813526 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 114 - 116°C
• Hydrophobicity(logP): 2.824

Product Information

• Purity: 95%