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

• ChemBase ID: 244106
• Molecular Formular: C9H6BrFO
• Molecular Mass: 229.0457432
• Monoisotopic Mass: 227.95860503
• SMILES: c12c(CCC1=O)c(ccc2Br)F
• Canonical SMILES: O=C1CCc2c1c(Br)ccc2F
• InChI: InChI=1S/C9H6BrFO/c10-6-2-3-7(11)5-1-4-8(12)9(5)6/h2-3H,1,4H2
• InChIKey: AIVSTGKLEISXKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-bromo-4-fluoro-2,3-dihydro-1H-inden-1-one
• IUPAC Traditional name: 7-bromo-4-fluoro-2,3-dihydroinden-1-one
• Synonyms: 7-bromo-4-fluoro-2,3-dihydro-1H-inden-1-one

Database IDs

• MDL Number: MFCD17677341
• PubChem SID: 164300016
• PubChem CID: 53438171

CALCULATED PROPERTIES

• Acid pKa: 14.817975
• 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: 17.815865 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 129 - 131°C
• Hydrophobicity(logP): 2.824

Product Information

• Purity: 95%