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

• ChemBase ID: 292040
• Molecular Formular: C9H6BrFO
• Molecular Mass: 229.0457432
• Monoisotopic Mass: 227.95860503
• SMILES: Fc1c2C(=O)CCc2c(Br)cc1
• Canonical SMILES: O=C1CCc2c1c(F)ccc2Br
• InChI: InChI=1S/C9H6BrFO/c10-6-2-3-7(11)9-5(6)1-4-8(9)12/h2-3H,1,4H2
• InChIKey: HNXHWYGTXAJDEC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1003048-72-3
• MDL Number: MFCD17677340
• PubChem SID: 180677571
• PubChem CID: 53440162

CALCULATED PROPERTIES

• Acid pKa: 14.792831
• 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: 17.815422 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%