2-bromo-1-(2,7-dichloro-9H-fluoren-4-yl)ethan-1-one

• ChemBase ID: 167067
• Molecular Formular: C15H9BrCl2O
• Molecular Mass: 356.04136
• Monoisotopic Mass: 353.92138227
• SMILES: c1(cc(c2c(c1)Cc1c2ccc(c1)Cl)C(=O)CBr)Cl
• Canonical SMILES: BrCC(=O)c1cc(Cl)cc2c1c1ccc(cc1C2)Cl
• InChI: InChI=1S/C15H9BrCl2O/c16-7-14(19)13-6-11(18)5-9-3-8-4-10(17)1-2-12(8)15(9)13/h1-2,4-6H,3,7H2
• InChIKey: DIAHHKVTQMIQJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-1-(2,7-dichloro-9H-fluoren-4-yl)ethan-1-one
• IUPAC Traditional name: 2-bromo-1-(2,7-dichloro-9H-fluoren-4-yl)ethanone
• Synonyms: 2-Bromo-1-(2,7-dichloro-9H-fluoren-4-yl)ethanone; Bromomethyl 2,7-Dichloro-4-fluorenyl Ketone; 2,7-Dichlorofluorenyl Bromomethyl Ketone

Database IDs

• CAS Number: 53221-22-0
• PubChem SID: 162261200
• PubChem CID: 71315967

CALCULATED PROPERTIES

• Acid pKa: 15.089056
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 5.2275953
• LogD (pH = 7.4): 5.2275953
• Log P: 5.2275953
• Molar Refractivity: 82.6225 cm^3
• Polarizability: 32.4266 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane
• Apperance: Off-White Solid

DETAILS

Toronto Research Chemicals - D434480

Intermediate in the preparation of Antimalarials.

REFERENCES

• Atkinson, E., et al.: J. Med. Chem., 17, 1009 (1974)